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87660-00-2 | Benzoic acid, 4-cyano-, 4-(dodecyloxy)phenyl ester
CAS No: 87660-00-2 Catalog No: AG004H8C MDL No:
Product Description
Catalog Number:
AG004H8C
Chemical Name:
Benzoic acid, 4-cyano-, 4-(dodecyloxy)phenyl ester
CAS Number:
87660-00-2
Molecular Formula:
C26H33NO3
Molecular Weight:
407.5451
IUPAC Name:
(4-dodecoxyphenyl) 4-cyanobenzoate
InChI:
InChI=1S/C26H33NO3/c1-2-3-4-5-6-7-8-9-10-11-20-29-24-16-18-25(19-17-24)30-26(28)23-14-12-22(21-27)13-15-23/h12-19H,2-11,20H2,1H3
InChI Key:
WUNFJIJQKORRKJ-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCOc1ccc(cc1)OC(=O)c1ccc(cc1)C#N
Properties
Complexity:
496
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
407.246g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
407.554g/mol
Monoisotopic Mass:
407.246g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
59.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.7
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