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113548-35-9 | Pentanedioic acid, 2-hydroxy-2-methyl-4-oxo-, 1,5-dimethyl ester
CAS No: 113548-35-9 Catalog No: AG0008YC MDL No:
Product Description
Catalog Number:
AG0008YC
Chemical Name:
Pentanedioic acid, 2-hydroxy-2-methyl-4-oxo-, 1,5-dimethyl ester
CAS Number:
113548-35-9
Molecular Formula:
C8H12O6
Molecular Weight:
204.1773
IUPAC Name:
dimethyl 2-hydroxy-2-methyl-4-oxopentanedioate
InChI:
InChI=1S/C8H12O6/c1-8(12,7(11)14-3)4-5(9)6(10)13-2/h12H,4H2,1-3H3
InChI Key:
PTQHXLYDBFDMNP-UHFFFAOYSA-N
SMILES:
COC(=O)C(=O)CC(C(=O)OC)(O)C
Properties
Complexity:
259
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
204.063g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
204.178g/mol
Monoisotopic Mass:
204.063g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
89.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.6
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