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87875-57-8 | 2-Cyclohexen-1-one, 3,3'-[1,4-butanediylbis(oxy)]bis[5,5-dimethyl-
CAS No: 87875-57-8 Catalog No: AG004E7P MDL No:
Product Description
Catalog Number:
AG004E7P
Chemical Name:
2-Cyclohexen-1-one, 3,3'-[1,4-butanediylbis(oxy)]bis[5,5-dimethyl-
CAS Number:
87875-57-8
Molecular Formula:
C20H30O4
Molecular Weight:
334.4498
IUPAC Name:
3-[4-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxybutoxy]-5,5-dimethylcyclohex-2-en-1-one
InChI:
InChI=1S/C20H30O4/c1-19(2)11-15(21)9-17(13-19)23-7-5-6-8-24-18-10-16(22)12-20(3,4)14-18/h9-10H,5-8,11-14H2,1-4H3
InChI Key:
LALQVNNKHFBIRW-UHFFFAOYSA-N
SMILES:
O=C1C=C(OCCCCOC2=CC(=O)CC(C2)(C)C)CC(C1)(C)C
Properties
Complexity:
502
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
334.214g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
334.456g/mol
Monoisotopic Mass:
334.214g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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