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(3S)-3-Isopropenyl-6-oxoheptanoate - Substance Summary (SID 13593)


Data Source:   
Depositor: KEGG
External ID: C11419

Depositor-Supplied Synonyms: (Total: 2)
Sort:
(3S)-3-Isopropenyl-6-oxoheptanoate
C11419


Properties Computed from Structure:
Molecular Weight183.2243 [g/mol]
Molecular FormulaC10H15O3-
XLogP3-AA1.9
H-Bond Donor0
H-Bond Acceptor3
Rotatable Bond Count5
Tautomer Count3
Exact Mass183.102119
MonoIsotopic Mass183.102119
Topological Polar Surface Area57.2
Heavy Atom Count13
Formal Charge-1
Complexity213
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: (3S)-6-oxo-3-prop-1-en-2-ylheptanoate
Canonical SMILES: CC(=C)C(CCC(=O)C)CC(=O)[O-]
Isomeric SMILES: CC(=C)[C@@H](CCC(=O)C)CC(=O)[O-]
InChI: 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)/p-1/t9-/m0/s1
InChIKey: NJOIWWRMLFSDTM-VIFPVBQESA-M


Substance Information:
SID 13593   
Deposit Date: 2005-06-24
Modify Date: 2008-09-10

CID 443172   
Create Date: 2005-06-24
Parent CID 443173

Related Substances:
Same: 3 Links
Same, Connectivity: 9 Links

Similar Substances: 27 Links


Depositor-Supplied Comments:
ChEBI: 211
3DMET: B04261
Is a reactant or product of enzyme EC 6.2.1.-
     
Compound Displayed

2D

3D
Compound ID443172
Molecular Weight183.2243 [g/mol]
Molecular FormulaC10H15O3-
XLogP3-AA1.9
H-Bond Donor0
H-Bond Acceptor3


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