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Home > Other Heterocycles > 89027-49-6
89027-49-6 | Pentanoic acid, 4-(4-heptylbicyclo[2.2.2]oct-1-yl)phenyl ester
CAS No: 89027-49-6 Catalog No: AG0044BN MDL No:
Product Description
Catalog Number:
AG0044BN
Chemical Name:
Pentanoic acid, 4-(4-heptylbicyclo[2.2.2]oct-1-yl)phenyl ester
CAS Number:
89027-49-6
Molecular Formula:
C26H40O2
Molecular Weight:
384.5946
IUPAC Name:
[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl] pentanoate
InChI:
InChI=1S/C26H40O2/c1-3-5-7-8-9-15-25-16-19-26(20-17-25,21-18-25)22-11-13-23(14-12-22)28-24(27)10-6-4-2/h11-14H,3-10,15-21H2,1-2H3
InChI Key:
MRTMMFOWYXTJOJ-UHFFFAOYSA-N
SMILES:
CCCCCCCC12CCC(CC1)(CC2)c1ccc(cc1)OC(=O)CCCC
Properties
Complexity:
450
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
384.303g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
384.604g/mol
Monoisotopic Mass:
384.303g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9.8
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