Structure Database (LMSD)

Common Name
4-methyl-dodecanedioic acid
Systematic Name
4-methyl-dodecanedioic acid
Synonyms
LM ID
LMFA01170012
Status
Active
Exact Mass
Calculate m/z
244.16746
Formula
C13H24O4
Abbrev
FA 13:1;O2
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

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

References

Other Databases

LIPIDAT ID
5139
CHEBI ID
179525
PubChem CID
9543656

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

Admin

Created at
-
Updated at
-