Structure Database (LMSD)

Common Name
2-propyl-9Z-octadecenoic Acid
Systematic Name
2-propyl-9Z-octadecenoic Acid
Synonyms
LM ID
LMFA01020135
Formula
C21H40O2
Exact Mass
Calculate m/z
324.30283
Sum Composition
FA 21:1
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]
Unsaturated fatty acids [FA0103]

String Representations

InChiKey (Click to copy)
QWGQAJUZRWMSJR-QXMHVHEDSA-N
InChi (Click to copy)
InChI=1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(18-4-2)21(22)23/h11-12,20H,3-10,13-19H2,1-2H3,(H,22,23)/b12-11-
SMILES (Click to copy)
C(CCCCCC(CCC)C(=O)O)/C=C\CCCCCCCC

Other Databases

CHEBI ID
184176
LIPIDBANK ID
DFA7103
PubChem CID
5282674

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 17
Van der Waals Molecular Volume 384.16
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 7.13
Molar Refractivity 100.87

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Created at
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Updated at
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