2,6-OCTADIENOIC ACID, 3,7-DIMETHYL-, METHYL ESTER, (2Z)-

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII VBZ4J48WZZ
EPA CompTox DTXSID90883763

Structure

InChI Key ACOBBFVLNKYODD-NTMALXAHSA-N
Smiles COC(=O)C=C(C)/CCC=C(C)C
InChI
InChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,8H,5,7H2,1-4H3/b10-8-

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H18O2
Molecular Weight 182.13
AlogP 2.85
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 1862-61-9
NORMAN SUSDAT
FDA SRS VBZ4J48WZZ
PubChem 5365912
ChemSpider 4517854.0
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