Structure Database (LMSD)

O HO O OH
Common Name
3-methyl-tetradecanedioic acid
Systematic Name
3-methyl-tetradecanedioic acid
Synonyms
LM ID
LMFA01170019
Formula
C15H28O4
Exact Mass
Calculate m/z
272.19876
Sum Composition
FA 15:1;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)
HTLFNPZXCRJHSI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H28O4/c1-13(12-15(18)19)10-8-6-4-2-3-5-7-9-11-14(16)17/h13H,2-12H2,1H3,(H,16,17)(H,18,19)
SMILES (Click to copy)
C(CC(C)CCCCCCCCCCC(=O)O)(=O)O

References

Other Databases

LIPIDAT ID
5301
CHEBI ID
165381
PubChem CID
9543661

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 297.94
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.08
Molar Refractivity 75.22

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Created at
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Updated at
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