Structure database (LMSD)

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LM IDLMFA01020430
Common Name4,9-dimethyldecanoic acid
Systematic Name4,9-dimethyldecanoic acid
Synonyms-
Exact Mass
200.1776 (neutral)    Calculate m/z:
FormulaC12H24O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassBranched fatty acids [FA0102]
AbbrevFA 12:0
PubChem CID88167110
InChIKeyROSUZCIPJNWOTA-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C12H24O2/c1-10(2)6-4-5-7-11(3)8-9-12(13)14/h10-11H,4-9H2,1-3H3,(H,13,14)
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SMILES
C(CCC(C)CCCCC(C)C)(=O)O
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StatusActive
ReferencesCharacterization of Novel Methyl-Branched Chain Fatty Acids from a
Halophilic Bacillus Species
J.Nat. Prod 2001
DOI: 10.1021/np000494d
PMID: 11430016
Calculated physicochemical properties (?):
 Heavy Atoms14Rings0Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
231.10Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP3.70Molar
Refractivity
59.34