Structure Database (LMSD)

Common Name
4S-methyl-1-hepten-3-one
Systematic Name
4S-methyl-1-hepten-3-one
Synonyms
  • (S)-4-Methyl-1-hepten-3-one
LM ID
LMFA12000096
Formula
C8H14O
Exact Mass
Calculate m/z
126.104465
Status
Curated
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)
FMZDFRXBZBPNSU-ZETCQYMHSA-N
InChi (Click to copy)
InChI=1S/C8H14O/c1-4-6-7(3)8(9)5-2/h5,7H,2,4,6H2,1,3H3/t7-/m0/s1
SMILES (Click to copy)
C=CC(=O)[C@@H](C)CCC

Other Databases

CHEBI ID
195687
PubChem CID
44138172

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 2.18
Molar Refractivity 39.28

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Created at
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Updated at
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