Structure Database (LMSD)

Common Name
2-methyl-dodecanedioic acid
Systematic Name
2-methyl-dodecanedioic acid
Synonyms
LM ID
LMFA01170010
Formula
C13H24O4
Exact Mass
Calculate m/z
244.16746
Sum Composition
FA 13:1;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Dicarboxylic acids [FA0117]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
WQASHJMJHNWVAP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C13H24O4/c1-11(13(16)17)9-7-5-3-2-4-6-8-10-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17)
SMILES (Click to copy)
C(C(C)CCCCCCCCCC(=O)O)(=O)O

Other Databases

LIPIDAT ID
5137
CHEBI ID
169014
PubChem CID
9543654

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 263.34
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.30
Molar Refractivity 65.99

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Created at
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Updated at
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