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86137-76-0 | Octadecanoic acid, 8-quinolinyl ester
CAS No: 86137-76-0 Catalog No: AG004TWI MDL No:
Product Description
Catalog Number:
AG004TWI
Chemical Name:
Octadecanoic acid, 8-quinolinyl ester
CAS Number:
86137-76-0
Molecular Formula:
C27H41NO2
Molecular Weight:
411.6199
IUPAC Name:
quinolin-8-yl octadecanoate
InChI:
InChI=1S/C27H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-26(29)30-25-21-17-19-24-20-18-23-28-27(24)25/h17-21,23H,2-16,22H2,1H3
InChI Key:
NSCQSJGIVYLOLP-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCCC(=O)Oc1cccc2c1nccc2
NSC Number:
179828
Properties
Complexity:
425
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
411.314g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
411.63g/mol
Monoisotopic Mass:
411.314g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
39.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
10.4
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