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85757-70-6 | 2-Heptenoic acid, 2-methyl-6-oxo-, methyl ester, (Z)-
CAS No: 85757-70-6 Catalog No: AG004Y7X MDL No:
Product Description
Catalog Number:
AG004Y7X
Chemical Name:
2-Heptenoic acid, 2-methyl-6-oxo-, methyl ester, (Z)-
CAS Number:
85757-70-6
Molecular Formula:
C9H14O3
Molecular Weight:
170.2057
IUPAC Name:
methyl 2-methyl-6-oxohept-2-enoate
InChI:
InChI=1S/C9H14O3/c1-7(9(11)12-3)5-4-6-8(2)10/h5H,4,6H2,1-3H3
InChI Key:
KFXQBSMTQJSTDH-UHFFFAOYSA-N
SMILES:
COC(=O)/C(=C\CCC(=O)C)/C
Properties
Complexity:
204
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
170.094g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
170.208g/mol
Monoisotopic Mass:
170.094g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
0.9
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