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116684-13-0 | Benzoic acid, 4-(1-methylpentyl)-, 4-cyanophenyl ester
CAS No: 116684-13-0 Catalog No: AG000CZZ MDL No:
Product Description
Catalog Number:
AG000CZZ
Chemical Name:
Benzoic acid, 4-(1-methylpentyl)-, 4-cyanophenyl ester
CAS Number:
116684-13-0
Molecular Formula:
C20H21NO2
Molecular Weight:
307.3862
IUPAC Name:
(4-cyanophenyl) 4-hexan-2-ylbenzoate
InChI:
InChI=1S/C20H21NO2/c1-3-4-5-15(2)17-8-10-18(11-9-17)20(22)23-19-12-6-16(14-21)7-13-19/h6-13,15H,3-5H2,1-2H3
InChI Key:
QWANYJPCZQMWTC-UHFFFAOYSA-N
SMILES:
CCCCC(c1ccc(cc1)C(=O)Oc1ccc(cc1)C#N)C
Properties
Complexity:
409
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
307.157g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
307.393g/mol
Monoisotopic Mass:
307.157g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.8
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