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79013-72-2 | 2-Butenoic acid, 3-methyl-, 3-(3-pyridinyl)propyl ester
CAS No: 79013-72-2 Catalog No: AG0054HL MDL No:
Product Description
Catalog Number:
AG0054HL
Chemical Name:
2-Butenoic acid, 3-methyl-, 3-(3-pyridinyl)propyl ester
CAS Number:
79013-72-2
Molecular Formula:
C13H17NO2
Molecular Weight:
219.2796
IUPAC Name:
3-pyridin-3-ylpropyl 3-methylbut-2-enoate
InChI:
InChI=1S/C13H17NO2/c1-11(2)9-13(15)16-8-4-6-12-5-3-7-14-10-12/h3,5,7,9-10H,4,6,8H2,1-2H3
InChI Key:
OMQHUGTVYAANRA-UHFFFAOYSA-N
SMILES:
CC(=CC(=O)OCCCc1cccnc1)C
Properties
Complexity:
244
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
219.126g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
219.284g/mol
Monoisotopic Mass:
219.126g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
39.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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