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123286-51-1 | [1,1'-Biphenyl]-4-carboxylic acid, 4'-(octyloxy)-, 4-[[[(1R)-1-methylheptyl]oxy]carbonyl]phenyl ester
CAS No: 123286-51-1 Catalog No: AG000KAE MDL No:
Product Description
Catalog Number:
AG000KAE
Chemical Name:
[1,1'-Biphenyl]-4-carboxylic acid, 4'-(octyloxy)-, 4-[[[(1R)-1-methylheptyl]oxy]carbonyl]phenyl ester
CAS Number:
123286-51-1
Molecular Formula:
C36H46O5
Molecular Weight:
558.7474
IUPAC Name:
[4-[(2R)-octan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate
InChI:
InChI=1S/C36H46O5/c1-4-6-8-10-11-13-27-39-33-23-19-30(20-24-33)29-15-17-31(18-16-29)36(38)41-34-25-21-32(22-26-34)35(37)40-28(3)14-12-9-7-5-2/h15-26,28H,4-14,27H2,1-3H3/t28-/m1/s1
InChI Key:
AYYWUKWHSHVSLJ-MUUNZHRXSA-N
SMILES:
CCCCCCCCOc1ccc(cc1)c1ccc(cc1)C(=O)Oc1ccc(cc1)C(=O)O[C@@H](CCCCCC)C
Properties
Complexity:
699
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
558.335g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
558.759g/mol
Monoisotopic Mass:
558.335g/mol
Rotatable Bond Count:
20
Topological Polar Surface Area:
61.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
11.5
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