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101654-11-9 | 5-Heptenoic acid, 4-oxo-, methyl ester
CAS No: 101654-11-9 Catalog No: AG00053O MDL No:
Product Description
Catalog Number:
AG00053O
Chemical Name:
5-Heptenoic acid, 4-oxo-, methyl ester
CAS Number:
101654-11-9
Molecular Formula:
C8H12O3
Molecular Weight:
156.1791
IUPAC Name:
methyl 4-oxohept-5-enoate
InChI:
InChI=1S/C8H12O3/c1-3-4-7(9)5-6-8(10)11-2/h3-4H,5-6H2,1-2H3
InChI Key:
XKVQXYLRYGRSST-UHFFFAOYSA-N
SMILES:
CC=CC(=O)CCC(=O)OC
Properties
Complexity:
170
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
156.079g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
156.181g/mol
Monoisotopic Mass:
156.079g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
0.7
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