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15026-17-2 | Butanedioic acid, 1-(1,1-dimethylethyl) ester
CAS No: 15026-17-2 Catalog No: AG001MGA MDL No:MFCD00273441
Product Description
Catalog Number:
AG001MGA
Chemical Name:
Butanedioic acid, 1-(1,1-dimethylethyl) ester
CAS Number:
15026-17-2
Molecular Formula:
C8H13O4-
Molecular Weight:
173.1864
MDL Number:
MFCD00273441
IUPAC Name:
4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
InChI:
InChI=1S/C8H14O4/c1-8(2,3)12-7(11)5-4-6(9)10/h4-5H2,1-3H3,(H,9,10)
InChI Key:
PCOCFIOYWNCGBM-UHFFFAOYSA-N
SMILES:
O=C(OC(C)(C)C)CCC(=O)[O-]
Properties
Complexity:
178
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
174.089g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
174.196g/mol
Monoisotopic Mass:
174.089g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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