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20577-63-3 | Heptanoic acid, 2,4-dioxo-, methyl ester
CAS No: 20577-63-3 Catalog No: AG002ACN MDL No:MFCD23726017
Product Description
Catalog Number:
AG002ACN
Chemical Name:
Heptanoic acid, 2,4-dioxo-, methyl ester
CAS Number:
20577-63-3
Molecular Formula:
C8H12O4
Molecular Weight:
172.1785
MDL Number:
MFCD23726017
IUPAC Name:
methyl 2,4-dioxoheptanoate
InChI:
InChI=1S/C8H12O4/c1-3-4-6(9)5-7(10)8(11)12-2/h3-5H2,1-2H3
InChI Key:
XVIBAYHPFOFOPV-UHFFFAOYSA-N
SMILES:
CCCC(=O)CC(=O)C(=O)OC
Properties
Complexity:
195
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.074g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
172.18g/mol
Monoisotopic Mass:
172.074g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
60.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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