Structure Database (LMSD)

Common Name
3E-octen-2-one
Systematic Name
3E-octen-2-one
Synonyms
  • (E)-3-Octen-2-one
LM ID
LMFA12000009
Formula
C8H14O
Exact Mass
Calculate m/z
126.104465
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Oxygenated hydrocarbons [FA12]

String Representations

InChiKey (Click to copy)
ZCFOBLITZWHNNC-VOTSOKGWSA-N
InChi (Click to copy)
InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3/b7-6+
SMILES (Click to copy)
CC(=O)/C=C/CCCC

Other Databases

HMDB ID
HMDB0033547
CHEBI ID
89712
PubChem CID
5363229

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 150.47
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 2.32
Molar Refractivity 39.35

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Created at
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Updated at
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