Structure Database (LMSD)

Common Name
3-methyl-octadecanoic acid
Systematic Name
3-methyl-octadecanoic acid
Synonyms
LM ID
LMFA01020214
Formula
C19H38O2
Exact Mass
Calculate m/z
298.28718
Sum Composition
FA 19:0
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)
VBVVLSXIGCWRIN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(2)17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)
SMILES (Click to copy)
C(CC(C)CCCCCCCCCCCCCCC)(=O)O

Other Databases

LIPIDAT ID
5246
CHEBI ID
165364
PubChem CID
5312309

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 352.20
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.58
Molar Refractivity 91.73

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Created at
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Updated at
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