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115498-55-0 | 1-Cyclohexene-1-carboxylic acid, 4-butyl-, 4-butoxyphenyl ester
CAS No: 115498-55-0 Catalog No: AG000G2B MDL No:
Product Description
Catalog Number:
AG000G2B
Chemical Name:
1-Cyclohexene-1-carboxylic acid, 4-butyl-, 4-butoxyphenyl ester
CAS Number:
115498-55-0
Molecular Formula:
C21H30O3
Molecular Weight:
330.4611
IUPAC Name:
(4-butoxyphenyl) 4-butylcyclohexene-1-carboxylate
InChI:
InChI=1S/C21H30O3/c1-3-5-7-17-8-10-18(11-9-17)21(22)24-20-14-12-19(13-15-20)23-16-6-4-2/h10,12-15,17H,3-9,11,16H2,1-2H3
InChI Key:
XXVRWNNJQNBUDH-UHFFFAOYSA-N
SMILES:
CCCCOc1ccc(cc1)OC(=O)C1=CCC(CC1)CCCC
Properties
Complexity:
394
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
330.219g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
330.468g/mol
Monoisotopic Mass:
330.219g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
6.7
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