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101386-00-9 | 2-Cyclohexen-1-one, 3-hydroxy-2-(2-methyl-1-oxopropyl)-
CAS No: 101386-00-9 Catalog No: AG0004CL MDL No:
Product Description
Catalog Number:
AG0004CL
Chemical Name:
2-Cyclohexen-1-one, 3-hydroxy-2-(2-methyl-1-oxopropyl)-
CAS Number:
101386-00-9
Molecular Formula:
C10H14O3
Molecular Weight:
182.2164
IUPAC Name:
2-(1-hydroxy-2-methylpropylidene)cyclohexane-1,3-dione
InChI:
InChI=1S/C10H14O3/c1-6(2)10(13)9-7(11)4-3-5-8(9)12/h6,13H,3-5H2,1-2H3
InChI Key:
DHUVSVIULLXYRC-UHFFFAOYSA-N
SMILES:
CC(C(=O)C1=C(O)CCCC1=O)C
Properties
Complexity:
256
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
182.094g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
182.219g/mol
Monoisotopic Mass:
182.094g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
Literature
| Title | Journal |
|---|---|
| Enzyme inhibition potency enhancement by active site metal chelating and hydrogen bonding induced conformation-restricted cyclopropanecarbonyl derivatives. | Bioorganic & medicinal chemistry letters 20061201 |
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