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87821-98-5 | 2-Cyclohexen-1-one, 5-(3,4-dimethylphenyl)-3-hydroxy-2-(1-oxopropyl)-
CAS No: 87821-98-5 Catalog No: AG004HE9 MDL No:
Product Description
Catalog Number:
AG004HE9
Chemical Name:
2-Cyclohexen-1-one, 5-(3,4-dimethylphenyl)-3-hydroxy-2-(1-oxopropyl)-
CAS Number:
87821-98-5
Molecular Formula:
C17H20O3
Molecular Weight:
272.3389
IUPAC Name:
5-(3,4-dimethylphenyl)-2-(1-hydroxypropylidene)cyclohexane-1,3-dione
InChI:
InChI=1S/C17H20O3/c1-4-14(18)17-15(19)8-13(9-16(17)20)12-6-5-10(2)11(3)7-12/h5-7,13,18H,4,8-9H2,1-3H3
InChI Key:
ZRHGJKMXOKFQEX-UHFFFAOYSA-N
SMILES:
CCC(=O)C1=C(O)CC(CC1=O)c1ccc(c(c1)C)C
Properties
Complexity:
416
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
272.141g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
272.344g/mol
Monoisotopic Mass:
272.141g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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