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70253-49-5 | [1,1'-Biphenyl]-4-carboxylic acid, 4'-octyl-, 4-octylphenyl ester
CAS No: 70253-49-5 Catalog No: AG005KFU MDL No:
Product Description
Catalog Number:
AG005KFU
Chemical Name:
[1,1'-Biphenyl]-4-carboxylic acid, 4'-octyl-, 4-octylphenyl ester
CAS Number:
70253-49-5
Molecular Formula:
C35H46O2
Molecular Weight:
498.7385
IUPAC Name:
(4-octylphenyl) 4-(4-octylphenyl)benzoate
InChI:
InChI=1S/C35H46O2/c1-3-5-7-9-11-13-15-29-17-21-31(22-18-29)32-23-25-33(26-24-32)35(36)37-34-27-19-30(20-28-34)16-14-12-10-8-6-4-2/h17-28H,3-16H2,1-2H3
InChI Key:
GTHATRRWJAFFCR-UHFFFAOYSA-N
SMILES:
CCCCCCCCc1ccc(cc1)OC(=O)c1ccc(cc1)c1ccc(cc1)CCCCCCCC
Properties
Complexity:
562
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
498.35g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
498.751g/mol
Monoisotopic Mass:
498.35g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
13.1
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