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89027-38-3 | Butanoic acid, 4-(4-pentylbicyclo[2.2.2]oct-1-yl)phenyl ester
CAS No: 89027-38-3 Catalog No: AG00435I MDL No:
Product Description
Catalog Number:
AG00435I
Chemical Name:
Butanoic acid, 4-(4-pentylbicyclo[2.2.2]oct-1-yl)phenyl ester
CAS Number:
89027-38-3
Molecular Formula:
C23H34O2
Molecular Weight:
342.5149
IUPAC Name:
[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl] butanoate
InChI:
InChI=1S/C23H34O2/c1-3-5-6-12-22-13-16-23(17-14-22,18-15-22)19-8-10-20(11-9-19)25-21(24)7-4-2/h8-11H,3-7,12-18H2,1-2H3
InChI Key:
VITVRWSIHVKGAN-UHFFFAOYSA-N
SMILES:
CCCCCC12CCC(CC1)(CC2)c1ccc(cc1)OC(=O)CCC
Properties
Complexity:
409
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
342.256g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
342.523g/mol
Monoisotopic Mass:
342.256g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.2
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