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75669-06-6 | Benzoic acid, 4-(4-heptylcyclohexyl)-, 2-cyano-4-heptylphenyl ester
CAS No: 75669-06-6 Catalog No: AG005IXV MDL No:
Product Description
Catalog Number:
AG005IXV
Chemical Name:
Benzoic acid, 4-(4-heptylcyclohexyl)-, 2-cyano-4-heptylphenyl ester
CAS Number:
75669-06-6
Molecular Formula:
C34H47NO2
Molecular Weight:
501.7425
IUPAC Name:
(2-cyano-4-heptylphenyl) 4-(4-heptylcyclohexyl)benzoate
InChI:
InChI=1S/C34H47NO2/c1-3-5-7-9-11-13-27-15-18-29(19-16-27)30-20-22-31(23-21-30)34(36)37-33-24-17-28(25-32(33)26-35)14-12-10-8-6-4-2/h17,20-25,27,29H,3-16,18-19H2,1-2H3
InChI Key:
SARBMLPYASSBFY-UHFFFAOYSA-N
SMILES:
CCCCCCCC1CCC(CC1)c1ccc(cc1)C(=O)Oc1ccc(cc1C#N)CCCCCCC
Properties
Complexity:
665
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
501.361g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
501.755g/mol
Monoisotopic Mass:
501.361g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
12.6
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