Structure Database (LMSD)

O OH O
Common Name
(3S)-3-isopropenyl-6-oxoheptanoic acid
Systematic Name
6-oxo-3S-(prop-1-en-2-yl)heptanoic acid
Synonyms
  • (3S)-4-methyl-3-(3-oxobutyl)pent-4-enoic acid
LM ID
LMFA01060180
Formula
C10H16O3
Exact Mass
Calculate m/z
184.109945
Sum Composition
FA 10:2;O
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]
Oxo fatty acids [FA0106]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
NJOIWWRMLFSDTM-VIFPVBQESA-N
InChi (Click to copy)
InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/t9-/m0/s1
SMILES (Click to copy)
C([C@@H](C(=C)C)CCC(=O)C)C(O)=O

References

Other Databases

KEGG ID
C11419
CHEBI ID
37291
PubChem CID
443173

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 200.01
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 2.02
Molar Refractivity 50.47

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Created at
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Updated at
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