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113480-03-8 | 2-Cyclohexen-1-one, 3-(4-butoxyphenyl)-6-pentyl-
CAS No: 113480-03-8 Catalog No: AG0008QD MDL No:
Product Description
Catalog Number:
AG0008QD
Chemical Name:
2-Cyclohexen-1-one, 3-(4-butoxyphenyl)-6-pentyl-
CAS Number:
113480-03-8
Molecular Formula:
C21H30O2
Molecular Weight:
314.4617
IUPAC Name:
3-(4-butoxyphenyl)-6-pentylcyclohex-2-en-1-one
InChI:
InChI=1S/C21H30O2/c1-3-5-7-8-18-9-10-19(16-21(18)22)17-11-13-20(14-12-17)23-15-6-4-2/h11-14,16,18H,3-10,15H2,1-2H3
InChI Key:
LAYTWXKZWWRXOA-UHFFFAOYSA-N
SMILES:
CCCCCC1CCC(=CC1=O)c1ccc(cc1)OCCCC
Properties
Complexity:
377
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
314.225g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
314.469g/mol
Monoisotopic Mass:
314.225g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.8
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