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89667-54-9 | 6-Heptenoic acid, 7-(1,3-benzodioxol-5-yl)-7-(3-pyridinyl)-, (Z)-
CAS No: 89667-54-9 Catalog No: AG0043T9 MDL No:
Product Description
Catalog Number:
AG0043T9
Chemical Name:
6-Heptenoic acid, 7-(1,3-benzodioxol-5-yl)-7-(3-pyridinyl)-, (Z)-
CAS Number:
89667-54-9
Molecular Formula:
C19H19NO4
Molecular Weight:
325.3585
IUPAC Name:
7-(1,3-benzodioxol-5-yl)-7-pyridin-3-ylhept-6-enoic acid
InChI:
InChI=1S/C19H19NO4/c21-19(22)7-3-1-2-6-16(15-5-4-10-20-12-15)14-8-9-17-18(11-14)24-13-23-17/h4-6,8-12H,1-3,7,13H2,(H,21,22)
InChI Key:
CYUMKTIXQHGAKU-UHFFFAOYSA-N
SMILES:
OC(=O)CCCC/C=C(/c1ccc2c(c1)OCO2)\c1cccnc1
Properties
Complexity:
451
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
325.131g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
325.364g/mol
Monoisotopic Mass:
325.131g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
68.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.9
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