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116057-25-1 | Hexenoic acid, 3-methyl-2,6-dioxo- (9CI)
CAS No: 116057-25-1 Catalog No: AG000BIC MDL No:
Product Description
Catalog Number:
AG000BIC
Chemical Name:
Hexenoic acid, 3-methyl-2,6-dioxo- (9CI)
CAS Number:
116057-25-1
Molecular Formula:
C7H8O4
Molecular Weight:
156.1360
IUPAC Name:
3-methyl-2,6-dioxohex-3-enoic acid
InChI:
InChI=1S/C7H8O4/c1-5(3-2-4-8)6(9)7(10)11/h3-4H,2H2,1H3,(H,10,11)
InChI Key:
HZGFHNMXVGFQRL-UHFFFAOYSA-N
SMILES:
O=CCC=C(C(=O)C(=O)O)C
Properties
Complexity:
215
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
156.042g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
156.137g/mol
Monoisotopic Mass:
156.042g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
71.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
-0.1
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