Structure database (LMSD)

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LM IDLMFA01030801
Common Name2,6-Dimethyl-5-heptenoic acid
Systematic Name2,6-Dimethyl-5-heptenoic acid
Synonyms-
Exact Mass
156.1150 (neutral)    Calculate m/z:
FormulaC9H16O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
Alternative ClassesBranched fatty acids[FA0102]
AbbrevFA 9:1
PubChem CID12584678
InChIKeyYZGRYUUGPWDZTQ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C9H16O2/c1-7(2)5-4-6-8(3)9(10)11/h5,8H,4,6H2,1-3H3,(H,10,11)
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SMILES
C(C(C)CC/C=C(\C)/C)(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms11Rings0Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
176.56Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP2.45Molar
Refractivity
45.46