Structure Database (LMSD)

Common Name
12-methyl-10-oxo-tridecanoic acid
Systematic Name
12-methyl-10-oxo-tridecanoic acid
Synonyms
LM ID
LMFA01060096
Formula
C14H26O3
Exact Mass
Calculate m/z
242.188195
Sum Composition
FA 14:1;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Oxo fatty acids [FA0106]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
GPDNBRNVGBBFDP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C14H26O3/c1-12(2)11-13(15)9-7-5-3-4-6-8-10-14(16)17/h12H,3-11H2,1-2H3,(H,16,17)
SMILES (Click to copy)
C(CCCCCCCCC(=O)CC(C)C)(=O)O

Other Databases

LIPIDAT ID
5284
CHEBI ID
165426
PubChem CID
5312892

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 271.85
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 3.81
Molar Refractivity 69.03

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Created at
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Updated at
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