[1,1'-Bicyclohexyl]-4-one, 4'-propyl-, trans- (CED0162050)

Record Information

Version

1.0

Creation Date

2016-06-03 10:36:57 UTC

Update Date

2026-08-19 12:50:29 UTC

SynCED ID

CED0162050

Secondary Accession Numbers

CHEM043118

Identification

Common Name

[1,1'-Bicyclohexyl]-4-one, 4'-propyl-, trans-

Class

Small Molecule

Description

[1,1'-Bicyclohexyl]-4-one, 4'-propyl-, trans- belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. This compound has the chemical formula C15H26O and an average molecular weight of 222.37 g/mol. It has been found in or released from one recorded source, which is drinking water and water supply. The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₁₅H₂₆O

Average Molecular Mass

222.372 g/mol

Monoisotopic Mass

222.198 g/mol

CAS Registry Number

82832-73-3

IUPAC Name

4'-propyl-[1,1'-bi(cyclohexane)]-4-one

Traditional Name

4'-propyl-[1,1'-bi(cyclohexane)]-4-one

SMILES

CCCC1CCC(CC1)C1CCC(=O)CC1

InChI Identifier

InChI=1S/C15H26O/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(16)11-9-14/h12-14H,2-11H2,1H3

InChI Key

AKCZQKBKWXBJOF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclic ketones

Alternative Parents

Substituents

Cyclic ketone
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

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

Property	Value	Source
Water Solubility	0.00057 g/L	ALOGPS
logP	5.35	ALOGPS
logP	4.55	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	67.7 m³·mol⁻¹	ChemAxon
Polarizability	28.43 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-1290000000-28fb99ff60ae02ff7152	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05g1-4920000000-8be2020daf6680356320	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-066v-6910000000-8570e4a6180308905129	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0090000000-afa787a5ed5c1bf2c2eb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0090000000-b4e05f7e9c66ef2e398f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-8930000000-43373be23a29a6b0459e	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
6465.0 Log mg/kg [3600:11000]	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
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available

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	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.314 Statistical Significance 0.2626 Supporting Reference Compounds 861 E-value 2044.01
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.314 Statistical Significance 0.3454 Supporting Reference Compounds 1103 E-value 2688.68
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.314 Statistical Significance 0.2267 Supporting Reference Compounds 385 E-value 1765.08
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.314 Statistical Significance 0.2195 Supporting Reference Compounds 373 E-value 1709.18
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.314 Statistical Significance 0.1817 Supporting Reference Compounds 310 E-value 1414.68
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.314 Statistical Significance 0.1713 Supporting Reference Compounds 297 E-value 1333.48
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.314 Statistical Significance 0.1615 Supporting Reference Compounds 266 E-value 1257.11
Click to view 3D structure	D(4) dopamine receptor	P21917	Humans	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.314 Statistical Significance 0.2924 Supporting Reference Compounds 524 E-value 2276.54
Click to view 3D structure	Bile salt-activated lipase	P19835	Humans	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.222 Low confidence Statistical Significance 0.0018 Supporting Reference Compounds 1 E-value 13.7793
Click to view 3D structure	Serine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform	Q76MZ3	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.216 Low confidence Statistical Significance 5.00e-05 Supporting Reference Compounds 1 E-value 0.389246
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.234 Low confidence Statistical Significance 0.6285 Supporting Reference Compounds 953 E-value 4892.82
Click to view 3D structure	Guanine nucleotide-binding protein G(i) subunit alpha-1	P63096	Humans	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.217 Low confidence Statistical Significance 0.0046 Supporting Reference Compounds 2 E-value 35.7328
Click to view 3D structure	Guanine nucleotide-binding protein G(o) subunit alpha	P09471	Humans	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.208 Low confidence Statistical Significance 0.0021 Supporting Reference Compounds 2 E-value 16.1148
Click to view 3D structure	Adenosine receptor A1	P30542	Humans	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.245 Low confidence Statistical Significance 0.4438 Supporting Reference Compounds 302 E-value 3455.18
Click to view 3D structure	Potassium channel subfamily K member 2	Q920B6	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.205 Low confidence Statistical Significance 0.0054 Supporting Reference Compounds 1 E-value 42.1164
Click to view 3D structure	Gamma-aminobutyric acid receptor subunit alpha-4	P28471	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.204 Low confidence Statistical Significance 0.001 Supporting Reference Compounds 1 E-value 8.09632
Click to view 3D structure	Transcriptional activator protein LasR	P25084	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)	Predicted (SEA)	Prediction Confidence Score 0.203 Applicability Domain 0.22 Low confidence Statistical Significance 0.0084 Supporting Reference Compounds 12 E-value 65.6269
Click to view 3D structure	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	Prediction Confidence Score 0.203 Applicability Domain 0.259 Low confidence Statistical Significance 0.5975 Supporting Reference Compounds 376 E-value 4651.18
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	Prediction Confidence Score 0.202 Applicability Domain 0.222 Low confidence Statistical Significance 0.677 Supporting Reference Compounds 527 E-value 5270.08
Click to view 3D structure	Histamine H1 receptor	P35367	Humans	Predicted (SEA)	Prediction Confidence Score 0.201 Applicability Domain 0.234 Low confidence Statistical Significance 0.7189 Supporting Reference Compounds 507 E-value 5596.27
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.199 Applicability Domain 0.222 Low confidence Statistical Significance 0.6497 Supporting Reference Compounds 406 E-value 5058.1
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	Prediction Confidence Score 0.199 Applicability Domain 0.222 Low confidence Statistical Significance 0.7453 Supporting Reference Compounds 532 E-value 5802.1
Click to view 3D structure	Alpha-1B adrenergic receptor	P35368	Humans	Predicted (SEA)	Prediction Confidence Score 0.199 Applicability Domain 0.259 Low confidence Statistical Significance 0.586 Supporting Reference Compounds 298 E-value 4561.89
Click to view 3D structure	Alpha-1D adrenergic receptor	P25100	Humans	Predicted (SEA)	Prediction Confidence Score 0.198 Applicability Domain 0.259 Low confidence Statistical Significance 0.5423 Supporting Reference Compounds 258 E-value 4221.76
Click to view 3D structure	Synaptic vesicle glycoprotein 2A	Q02563	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.196 Low confidence Statistical Significance 0.0019 Supporting Reference Compounds 1 E-value 14.7135