Structure database (LMSD)

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LM IDLMFA01170130
Common Name3,7-Dimethyl-2E,6E-decadien-1,10-dioic acid
Systematic Name3,7-Dimethyl-2E,6E-decadien-1,10-dioic acid
Synonyms-
Exact Mass
226.1205 (neutral)    Calculate m/z:
FormulaC12H18O4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassDicarboxylic acids [FA0117]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
AbbrevFA 12:3;O2
PubChem CID14216440
CHEBI ID186672
InChIKeyDCSNNHVJJADJBX-JKHSSWLHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C12H18O4/c1-9(6-7-11(13)14)4-3-5-10(2)8-12(15)16/h4,8H,3,5-7H2,1-2H3,(H,13,14)(H,15,16)/b9-4+,10-8+
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SMILES
C(/C=C(\C)/CC/C=C(\C)/CCC(O)=O)(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms16Rings0Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
240.76Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP2.61Molar
Refractivity
61.25