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150019-57-1 | Cyclohexanone, 4-(1,3-benzodioxol-5-yl)-4-hydroxy-
CAS No: 150019-57-1 Catalog No: AG001M9D MDL No:MFCD09800394
Product Description
Catalog Number:
AG001M9D
Chemical Name:
Cyclohexanone, 4-(1,3-benzodioxol-5-yl)-4-hydroxy-
CAS Number:
150019-57-1
Molecular Formula:
C13H14O4
Molecular Weight:
234.2479
MDL Number:
MFCD09800394
IUPAC Name:
4-(1,3-benzodioxol-5-yl)-4-hydroxycyclohexan-1-one
InChI:
InChI=1S/C13H14O4/c14-10-3-5-13(15,6-4-10)9-1-2-11-12(7-9)17-8-16-11/h1-2,7,15H,3-6,8H2
InChI Key:
ISBCBGZLNXQEEF-UHFFFAOYSA-N
SMILES:
O=C1CCC(CC1)(O)c1ccc2c(c1)OCO2
Properties
Complexity:
305
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
234.089g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
234.251g/mol
Monoisotopic Mass:
234.089g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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