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89860-43-5 | 2,7-Octadienoic acid, 3-methyl-5-(2-pyridinyl)-, ethyl ester, (E)-
CAS No: 89860-43-5 Catalog No: AG003WR6 MDL No:
Product Description
Catalog Number:
AG003WR6
Chemical Name:
2,7-Octadienoic acid, 3-methyl-5-(2-pyridinyl)-, ethyl ester, (E)-
CAS Number:
89860-43-5
Molecular Formula:
C16H21NO2
Molecular Weight:
259.3434
IUPAC Name:
ethyl 3-methyl-5-pyridin-2-ylocta-2,7-dienoate
InChI:
InChI=1S/C16H21NO2/c1-4-8-14(15-9-6-7-10-17-15)11-13(3)12-16(18)19-5-2/h4,6-7,9-10,12,14H,1,5,8,11H2,2-3H3
InChI Key:
PKKMVHMLECMXBU-UHFFFAOYSA-N
SMILES:
C=CCC(c1ccccn1)C/C(=C/C(=O)OCC)/C
Properties
Complexity:
323
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
259.157g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
259.349g/mol
Monoisotopic Mass:
259.157g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
39.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
3.6
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