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Home > Other Heterocycles > 89027-50-9
89027-50-9 | Hexanoic acid, 4-(4-heptylbicyclo[2.2.2]oct-1-yl)phenyl ester
CAS No: 89027-50-9 Catalog No: AG0042R3 MDL No:
Product Description
Catalog Number:
AG0042R3
Chemical Name:
Hexanoic acid, 4-(4-heptylbicyclo[2.2.2]oct-1-yl)phenyl ester
CAS Number:
89027-50-9
Molecular Formula:
C27H42O2
Molecular Weight:
398.6212
IUPAC Name:
[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl] hexanoate
InChI:
InChI=1S/C27H42O2/c1-3-5-7-8-10-16-26-17-20-27(21-18-26,22-19-26)23-12-14-24(15-13-23)29-25(28)11-9-6-4-2/h12-15H,3-11,16-22H2,1-2H3
InChI Key:
BUQUPHNKZPWZPK-UHFFFAOYSA-N
SMILES:
CCCCCCCC12CCC(CC1)(CC2)c1ccc(cc1)OC(=O)CCCCC
Properties
Complexity:
464
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
398.318g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
398.631g/mol
Monoisotopic Mass:
398.318g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
10.3
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