Structure Database (LMSD)

Common Name
3-methyl-tridecanoic acid
Systematic Name
3-methyl-tridecanoic acid
Synonyms
LM ID
LMFA01020191
Formula
C14H28O2
Exact Mass
Calculate m/z
228.20893
Sum Composition
FA 14:0
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)
JQEQRSJZNQFUBC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-13(2)12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)
SMILES (Click to copy)
C(CC(C)CCCCCCCCCC)(=O)O

Other Databases

LIPIDAT ID
5314
CHEBI ID
179793
PubChem CID
5312291

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 265.70
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 4.63
Molar Refractivity 68.64

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Created at
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Updated at
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