Structure database (LMSD)

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LM IDLMFA01030772
Common Nametrans-dodec-3-enoic acid
Systematic Name3E-dodecenoic acid
Synonyms(E)-3-dodecenoic acid; C12:1n-9
Exact Mass
198.1620 (neutral)    Calculate m/z:
FormulaC12H22O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
AbbrevFA 12:1
PubChem CID11106330
CHEBI ID38374
InChIKeyXZJZNZATFHOMSJ-MDZDMXLPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h9-10H,2-8,11H2,1H3,(H,13,14)/b10-9+
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SMILES
OC(C/C=C/CCCCCCCC)=O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms14Rings0Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
228.46Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP3.77Molar
Refractivity
59.39