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87822-11-5 | 2-Cyclohexen-1-one, 3-hydroxy-2-(1-oxobutyl)-5-(pentamethylphenyl)-
CAS No: 87822-11-5 Catalog No: AG004HE7 MDL No:
Product Description
Catalog Number:
AG004HE7
Chemical Name:
2-Cyclohexen-1-one, 3-hydroxy-2-(1-oxobutyl)-5-(pentamethylphenyl)-
CAS Number:
87822-11-5
Molecular Formula:
C21H28O3
Molecular Weight:
328.4452
IUPAC Name:
2-(1-hydroxybutylidene)-5-(2,3,4,5,6-pentamethylphenyl)cyclohexane-1,3-dione
InChI:
InChI=1S/C21H28O3/c1-7-8-17(22)21-18(23)9-16(10-19(21)24)20-14(5)12(3)11(2)13(4)15(20)6/h16,22H,7-10H2,1-6H3
InChI Key:
HGNSRMVUPXJSAT-UHFFFAOYSA-N
SMILES:
CCCC(=O)C1=C(O)CC(CC1=O)c1c(C)c(C)c(c(c1C)C)C
Properties
Complexity:
497
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
328.204g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
328.452g/mol
Monoisotopic Mass:
328.204g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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