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13757-90-9 | 6,7-Dodecanedione
CAS No: 13757-90-9 Catalog No: AG0013KN MDL No:
Product Description
Catalog Number:
AG0013KN
Chemical Name:
6,7-Dodecanedione
CAS Number:
13757-90-9
Molecular Formula:
C12H22O2
Molecular Weight:
198.3019
IUPAC Name:
dodecane-6,7-dione
InChI:
InChI=1S/C12H22O2/c1-3-5-7-9-11(13)12(14)10-8-6-4-2/h3-10H2,1-2H3
InChI Key:
HGPCKXFCLDLIFH-UHFFFAOYSA-N
SMILES:
CCCCCC(=O)C(=O)CCCCC
Properties
Complexity:
153
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
198.162g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
198.306g/mol
Monoisotopic Mass:
198.162g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
Literature
| Title | Journal |
|---|---|
| Requirements for mammalian carboxylesterase inhibition by substituted ethane-1,2-diones. | Bioorganic & medicinal chemistry 20110801 |
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