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17094-34-7 | Ethyl 4,4-dimethyl-3-oxopentanoate
CAS No: 17094-34-7 Catalog No: AG003QGT MDL No:MFCD00042886
Product Description
Catalog Number:
AG003QGT
Chemical Name:
Ethyl 4,4-dimethyl-3-oxopentanoate
CAS Number:
17094-34-7
Molecular Formula:
C9H16O3
Molecular Weight:
172.2215
MDL Number:
MFCD00042886
IUPAC Name:
ethyl 4,4-dimethyl-3-oxopentanoate
InChI:
InChI=1S/C9H16O3/c1-5-12-8(11)6-7(10)9(2,3)4/h5-6H2,1-4H3
InChI Key:
VUYNTIDSHCJIKF-UHFFFAOYSA-N
SMILES:
CCOC(=O)CC(=O)C(C)(C)C
EC Number:
241-162-4
Properties
Complexity:
177
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.11g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
172.224g/mol
Monoisotopic Mass:
172.11g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
Literature
| Title | Journal |
|---|---|
| Stereoselective ketone reduction by a carbonyl reductase from Sporobolomyces salmonicolor. Substrate specificity, enantioselectivity and enzyme-substrate docking studies. | Organic & biomolecular chemistry 20060721 |
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