Structure database (LMSD)

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LM IDLMFA01020247
Common NameIsocapric acid
Systematic Name8-methyl-nonanoic acid
Synonyms-
Exact Mass
172.1463 (neutral)    Calculate m/z:
FormulaC10H20O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassBranched fatty acids [FA0102]
LIPIDAT ID1712
PubChem CID111470
PlantFA ID10201
CAYMAN ID9000310
InChIKeyOAOABCKPVCUNKO-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C10H20O2/c1-9(2)7-5-3-4-6-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)
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SMILES
C(CCCCCCC(C)C)(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms12Rings0Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
196.50Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP3.07Molar
Refractivity
50.18