Structure database (LMSD)

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LM IDLMFA01020415
Common Name2,11-dimethylstearic acid
Systematic Name2,11-dimethyloctadecanoic acid
Synonyms-
Exact Mass
312.3028 (neutral)    Calculate m/z:
FormulaC20H40O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassBranched fatty acids [FA0102]
AbbrevFA 20:0
PubChem CID22251920
InChIKeyINEPFJOQBUBZAB-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H40O2/c1-4-5-6-9-12-15-18(2)16-13-10-7-8-11-14-17-19(3)20(21)22/h18-19H,4-17H2,1-3H3,(H,21,22)
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SMILES
C(C(C)CCCCCCCCC(C)CCCCCCC)(=O)O
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StatusActive
ReferencesS. F. Lie Ken Jie, Marcel and Khysar Pasha, Mohammed. Fatty acids, fatty acid analogues and their derivatives. Nat. Prod. Rep., 1998,15, 607-629
Calculated physicochemical properties (?):
 Heavy Atoms22Rings0Aromatic Rings0Rotatable Bonds16
 van der Waals
Molecular Volume
369.50Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP6.82Molar
Refractivity
96.28