Structure Database (LMSD)

Common Name
4S-methyl-dodecanoic acid
Systematic Name
4S-methyl-dodecanoic acid
Synonyms
LM ID
LMFA01020157
Formula
C13H26O2
Exact Mass
Calculate m/z
214.19328
Sum Composition
FA 13:0
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)
STDXFMGAJMQOFF-GFCCVEGCSA-N
InChi (Click to copy)
InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-12(2)10-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)/t12-/m1/s1
SMILES (Click to copy)
C(CC)CCCCC[C@@H](C)CCC(=O)O

Other Databases

CHEBI ID
180117
LIPIDBANK ID
DFA7125
PubChem CID
5282687

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 0
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 248.40
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 4.24
Molar Refractivity 64.03

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Updated at
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