Structure Database (LMSD)

O HO O OH
Common Name
3-methyl-tridecanedioic acid
Systematic Name
3-methyl-tridecanedioic acid
Synonyms
LM ID
LMFA01170016
Formula
C14H26O4
Exact Mass
Calculate m/z
258.18311
Sum Composition
FA 14:1;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)
XGGBLUZXXAOZCR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C14H26O4/c1-12(11-14(17)18)9-7-5-3-2-4-6-8-10-13(15)16/h12H,2-11H2,1H3,(H,15,16)(H,17,18)
SMILES (Click to copy)
C(CC(C)CCCCCCCCCC(=O)O)(=O)O

References

Other Databases

LIPIDAT ID
5312
CHEBI ID
178381
PubChem CID
9543659

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 280.64
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.69
Molar Refractivity 70.61

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Created at
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Updated at
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