Structure Database (LMSD)

OH O
Common Name
2-ethyl-3E-hexenoic acid
Systematic Name
2-ethyl-3E-hexenoic acid
Synonyms
LM ID
LMFA01020125
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)
VWZXHJHVCHFVNZ-AATRIKPKSA-N
InChi (Click to copy)
InChI=1S/C8H14O2/c1-3-5-6-7(4-2)8(9)10/h5-7H,3-4H2,1-2H3,(H,9,10)/b6-5+
SMILES (Click to copy)
CC/C=C/C(CC)C(=O)O

References

Other Databases

CHEBI ID
180319
LIPIDBANK ID
DFA7093
PubChem CID
5282664

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 2.06
Molar Refractivity 40.85

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Updated at
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