[3-[2,2-dimethyl-3-(6-prop-2-enoyloxyhexanoyloxy)propanoyl]oxy-2,2-dimethylpropyl] 6-prop-2-enoyloxyhexanoate (CED0299092)

Record Information

Version

1.0

Creation Date

2026-08-31 12:55:01 UTC

Update Date

2026-08-31 12:55:01 UTC

SynCED ID

CED0299092

Secondary Accession Numbers

CHEM344657

Identification

Common Name

[3-[2,2-dimethyl-3-(6-prop-2-enoyloxyhexanoyloxy)propanoyl]oxy-2,2-dimethylpropyl] 6-prop-2-enoyloxyhexanoate

Class

Small Molecule

Description

[3-[2,2-dimethyl-3-(6-prop-2-enoyloxyhexanoyloxy)propanoyl]oxy-2,2-dimethylpropyl] 6-prop-2-enoyloxyhexanoate is a chemical compound with the formula C28H44O10. With an average molecular weight of 540.60 g/mol, [3-[2,2-dimethyl-3-(6-prop-2-enoyloxyhexanoyloxy)propanoyl]oxy-2,2-dimethylpropyl] 6-prop-2-enoyloxyhexanoate is a heavy molecule.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₈H₄₄O₁₀

Average Molecular Mass

Not Available

Monoisotopic Mass

540.293 g/mol

CAS Registry Number

91381-58-7

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC(C)(COC(=O)CCCCCOC(=O)C=C)COC(=O)C(C)(C)COC(=O)CCCCCOC(=O)C=C

InChI Identifier

InChI=1S/C28H44O10/c1-7-22(29)34-17-13-9-11-15-24(31)36-19-27(3,4)20-38-26(33)28(5,6)21-37-25(32)16-12-10-14-18-35-23(30)8-2/h7-8H,1-2,9-21H2,3-6H3

InChI Key

HTMMMSIQFWMMIJ-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
4285.0 Log mg/kg [2400:7600]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	PubChem
CEDs000517	Electric Switches?Electric switches, integral components in numerous devices, can be a source of synthetic chemical contamination due to the materials and manufacturing processes involved in their production.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000524	Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.	Electrical & Electronic Equipment	PubChem
CEDs000619	Manicure Pedicure?Manicure and pedicure procedures often involve the use of various synthetic chemicals, including solvents, nail polishes, and nail adhesives.	Personal care & cosmetics	PubChem
CEDs000688	Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Cytochrome P450 2C23	P24470	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.255 Low confidence Statistical Significance 5.90e-04 Supporting Reference Compounds 1 E-value 4.5931
Click to view 3D structure	Putative P2Y purinoceptor 10	O00398	Humans	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.269 Low confidence Statistical Significance 0.0019 Supporting Reference Compounds 10 E-value 14.8692
Click to view 3D structure	Probable G-protein coupled receptor 34	Q9UPC5	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.269 Low confidence Statistical Significance 0.0042 Supporting Reference Compounds 11 E-value 32.3853
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q8BLG2	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.242 Low confidence Statistical Significance 0.0017 Supporting Reference Compounds 1 E-value 13.3901
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.242 Low confidence Statistical Significance 0.0072 Supporting Reference Compounds 21 E-value 56.2071
Click to view 3D structure	Lysophosphatidic acid receptor 1	Q92633	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.242 Low confidence Statistical Significance 0.0073 Supporting Reference Compounds 31 E-value 56.5964
Click to view 3D structure	Autotaxin	Q13822	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.242 Low confidence Statistical Significance 0.0104 Supporting Reference Compounds 40 E-value 80.8075
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.242 Low confidence Statistical Significance 0.0042 Supporting Reference Compounds 30 E-value 32.4631
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.254 Low confidence Statistical Significance 0.142 Supporting Reference Compounds 102 E-value 1105.85
Click to view 3D structure	Probable G-protein coupled receptor 174	Q9BXC1	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.234 Low confidence Statistical Significance 0.0024 Supporting Reference Compounds 8 E-value 18.5281
Click to view 3D structure	Mitochondrial carnitine/acylcarnitine carrier protein	O43772	Humans	Predicted (SEA)	Prediction Confidence Score 0.22 Applicability Domain 0.22 Low confidence Statistical Significance 0.0018 Supporting Reference Compounds 1 E-value 14.3243
Click to view 3D structure	Putative P2Y purinoceptor 10	Q8BFU7	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.269 Low confidence Statistical Significance 0.0049 Supporting Reference Compounds 8 E-value 38.3018
Click to view 3D structure	Isoleucine--tRNA ligase	P56690	Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.215 Low confidence Statistical Significance 1.40e-04 Supporting Reference Compounds 1 E-value 1.08989
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q99677	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.242 Low confidence Statistical Significance 0.0025 Supporting Reference Compounds 9 E-value 19.5402
Click to view 3D structure	Probable G-protein coupled receptor 34	Q9R1K6	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.269 Low confidence Statistical Significance 0.0096 Supporting Reference Compounds 8 E-value 75.0467
Click to view 3D structure	Acidic phospholipase A2 CM-I	P00602	Naja mossambica	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.206 Low confidence Statistical Significance 0.0243 Supporting Reference Compounds 1 E-value 189.407
Click to view 3D structure	Protein kinase C alpha type	P17252	Humans	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.259 Low confidence Statistical Significance 0.4512 Supporting Reference Compounds 258 E-value 3512.56
Click to view 3D structure	Esterase	A3QR02	Chilo suppressalis	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.204 Low confidence Statistical Significance 0.0015 Supporting Reference Compounds 1 E-value 11.9888
Click to view 3D structure	Lysophosphatidic acid receptor 6	P43657	Humans	Predicted (SEA)	Prediction Confidence Score 0.203 Applicability Domain 0.242 Low confidence Statistical Significance 0.0026 Supporting Reference Compounds 3 E-value 20.0851
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	Prediction Confidence Score 0.201 Applicability Domain 0.242 Low confidence Statistical Significance 0.0546 Supporting Reference Compounds 40 E-value 424.745
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	Prediction Confidence Score 0.198 Applicability Domain 0.242 Low confidence Statistical Significance 0.416 Supporting Reference Compounds 104 E-value 3238.84
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.197 Applicability Domain 0.203 Low confidence Statistical Significance 0.4279 Supporting Reference Compounds 127 E-value 3331.56
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	Prediction Confidence Score 0.197 Applicability Domain 0.203 Low confidence Statistical Significance 0.3619 Supporting Reference Compounds 89 E-value 2817.67
Click to view 3D structure	Free fatty acid receptor 1	O14842	Humans	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.213 Low confidence Statistical Significance 0.2274 Supporting Reference Compounds 56 E-value 1770.6
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.196 Low confidence Statistical Significance 0.3444 Supporting Reference Compounds 197 E-value 2681.36