Structure Database (LMSD)
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
3D model of (3S)-3-isopropenyl-6-oxoheptanoic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
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
Other Databases
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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