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55579-76-5 | 5-[3,4-(Methylenedioxy)phenyl]-1,3-cyclohexanedione
CAS No: 55579-76-5 Catalog No: AG003MB7 MDL No:MFCD00111711
Product Description
Catalog Number:
AG003MB7
Chemical Name:
5-[3,4-(Methylenedioxy)phenyl]-1,3-cyclohexanedione
CAS Number:
55579-76-5
Molecular Formula:
C13H12O4
Molecular Weight:
232.2320
MDL Number:
MFCD00111711
IUPAC Name:
5-(1,3-benzodioxol-5-yl)cyclohexane-1,3-dione
InChI:
InChI=1S/C13H12O4/c14-10-3-9(4-11(15)6-10)8-1-2-12-13(5-8)17-7-16-12/h1-2,5,9H,3-4,6-7H2
InChI Key:
BNXUYPAIVILSTN-UHFFFAOYSA-N
SMILES:
O=C1CC(=O)CC(C1)c1ccc2c(c1)OCO2
Properties
Complexity:
322
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
232.074g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
232.235g/mol
Monoisotopic Mass:
232.074g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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