Structure Database (LMSD)

OH O
Common Name
3-Methyl-2E-heptenoic acid
Systematic Name
3-Methyl-2E-heptenoic acid
Synonyms
LM ID
LMFA01020392
Formula
C8H14O2
Exact Mass
Calculate m/z
142.09938
Sum Composition
FA 8:1
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)
BBLRVFUTKVICCR-VOTSOKGWSA-N
InChi (Click to copy)
InChI=1S/C8H14O2/c1-3-4-5-7(2)6-8(9)10/h6H,3-5H2,1-2H3,(H,9,10)/b7-6+
SMILES (Click to copy)
C(/C=C(\C)/CCCC)(=O)O

References

Other Databases

CHEBI ID
180321
PubChem CID
15725756

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 159.26
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 2.21
Molar Refractivity 40.92

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Created at
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Updated at
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