Structure Database (LMSD)

Common Name
3-methyl-decanoic acid
Systematic Name
3-methyl-decanoic acid
Synonyms
LM ID
LMFA01020182
Formula
C11H22O2
Exact Mass
Calculate m/z
186.16198
Sum Composition
FA 11:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
ZGDHFHMCRRTRAW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C11H22O2/c1-3-4-5-6-7-8-10(2)9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)
SMILES (Click to copy)
C(CC(C)CCCCCCC)(=O)O

Other Databases

LIPIDAT ID
5119
CHEBI ID
179399
PubChem CID
143696

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 213.80
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 3.46
Molar Refractivity 54.79

Admin

Created at
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Updated at
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