Mrv1652303202019012D          

  5  4  0  0  0  0            999 V2000
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003185

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3

> <INCHI_KEY>
RRHGJUQNOFWUDK-UHFFFAOYSA-N

> <FORMULA>
C5H8

> <MOLECULAR_WEIGHT>
68.117

> <EXACT_MASS>
68.062600256

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.576581738168763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylbuta-1,3-diene

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.8773858616666663

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
24.5764

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoprene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4225

> <NAME>
Isoprene

> <CAS>
78-79-5

> <SYNONYMS>
1,3-Butadiene, 2-methyl-; 1,3-Pentadiene, 2-methyl-; 2-(Ethyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino)ethyl 2-methylprop-2-enoate; 2-Methyl-1,3-butadiene; 2-Methyl-1,3-butadiene, 2-Methylbutadiene, 2-Methyldivinyl, beta-Methylbivinyl, CH2=C(CH3)ch=ch2, Isopentadiene, Isopren, Isopreno, Isoterpene; Hydrocarbons, C5-unsatd. rich, isoprene purifn. by-product; Naphtha, petroleum, light steam-cracked, isoprene-rich; Polyisoprene

> <TYPES>
Organic Compound; Food Toxin; Plant Toxin; Cigarette Toxin; Natural Compound

$$$$