Structure database (LMSD)

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LM IDLMFA02000291
Common Name9-oxo-12Z-Octadecenoic acid
Systematic Name9-oxo-12Z-Octadecenoic acid
Synonyms12-Octadecenoic acid, 9-oxo-, (12Z)-; 9-Oxo-12c-Octadecenoic acid; 9-Oxo-12c-
Octadecensaeure; 9-Keto-Z-12-Octadecenoic acid; 9-Keto-Z-12-Octadecensaeure
Exact Mass
296.2351 (neutral)    Calculate m/z:
FormulaC18H32O3
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106]
AbbrevFA 18:2;O
PubChem CID14289305
PlantFA ID10452
InChIKeyBKJBXNYJVJPQLE-VURMDHGXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8H,2-5,7,9-16H2,1H3,(H,20,21)/b8-6-
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SMILES
C(CCCCCCCC(=O)CC/C=C\CCCCC)(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings0Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
338.41Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.29Molar
Refractivity
87.48