Structure Database (LMSD)

O HO O OH
Common Name
3-methyl-dodecanedioic acid
Systematic Name
3-methyl-dodecanedioic acid
Synonyms
LM ID
LMFA01170011
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

Main

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

References

Other Databases

LIPIDAT ID
5138
CHEBI ID
179524
PubChem CID
9543655

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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