Structure Database (LMSD)

O OH
Common Name
2-methyl-2-eicosenoic acid
Systematic Name
2-methyl-2-eicosenoic acid
Synonyms
LM ID
LMFA01020136
Formula
C21H40O2
Exact Mass
Calculate m/z
324.30283
Sum Composition
FA 21:1
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]
Branched fatty acids [FA0102]
Unsaturated fatty acids [FA0103]

String Representations

InChiKey (Click to copy)
DIXAYZJEZFMZEV-FMQUCBEESA-N
InChi (Click to copy)
InChI=1S/C21H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)21(22)23/h19H,3-18H2,1-2H3,(H,22,23)/b20-19+
SMILES (Click to copy)
C(CCCCCCCCCC)CCCCCC/C=C(\C)/C(=O)O

References

Other Databases

LIPIDBANK ID
DFA7104
PubChem CID
5282675

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 7.28
Molar Refractivity 100.94

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Updated at
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