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139423-60-2 | Benzoic acid, 4-octyl-, 6-cyano-2-azulenyl ester
CAS No: 139423-60-2 Catalog No: AG001AZS MDL No:
Product Description
Catalog Number:
AG001AZS
Chemical Name:
Benzoic acid, 4-octyl-, 6-cyano-2-azulenyl ester
CAS Number:
139423-60-2
Molecular Formula:
C26H27NO2
Molecular Weight:
385.4981
IUPAC Name:
(6-cyanoazulen-2-yl) 4-octylbenzoate
InChI:
InChI=1S/C26H27NO2/c1-2-3-4-5-6-7-8-20-9-13-22(14-10-20)26(28)29-25-17-23-15-11-21(19-27)12-16-24(23)18-25/h9-18H,2-8H2,1H3
InChI Key:
IABVNEAABWFMLT-UHFFFAOYSA-N
SMILES:
CCCCCCCCc1ccc(cc1)C(=O)Oc1cc2c(c1)ccc(cc2)C#N
Properties
Complexity:
526
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
385.204g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
385.507g/mol
Monoisotopic Mass:
385.204g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.1
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