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Home > Other Building Blocks > 88311-29-9
88311-29-9 | 1,3-Cyclohexanedione, 5-[2,6-dimethyl-4-(phenylmethoxy)phenyl]-
CAS No: 88311-29-9 Catalog No: AG004855 MDL No:
Product Description
Catalog Number:
AG004855
Chemical Name:
1,3-Cyclohexanedione, 5-[2,6-dimethyl-4-(phenylmethoxy)phenyl]-
CAS Number:
88311-29-9
Molecular Formula:
C21H22O3
Molecular Weight:
322.3976
IUPAC Name:
5-(2,6-dimethyl-4-phenylmethoxyphenyl)cyclohexane-1,3-dione
InChI:
InChI=1S/C21H22O3/c1-14-8-20(24-13-16-6-4-3-5-7-16)9-15(2)21(14)17-10-18(22)12-19(23)11-17/h3-9,17H,10-13H2,1-2H3
InChI Key:
RZSFAAADKZKEOH-UHFFFAOYSA-N
SMILES:
O=C1CC(CC(=O)C1)c1c(C)cc(cc1C)OCc1ccccc1
Properties
Complexity:
424
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
322.157g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
322.404g/mol
Monoisotopic Mass:
322.157g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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