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799271-71-9 | Butanedioic acid, hydroxy-, 4-propyl ester
CAS No: 799271-71-9 Catalog No: AG0054IJ MDL No:
Product Description
Catalog Number:
AG0054IJ
Chemical Name:
Butanedioic acid, hydroxy-, 4-propyl ester
CAS Number:
799271-71-9
Molecular Formula:
C7H11O5-
Molecular Weight:
175.1592
IUPAC Name:
2-hydroxy-4-oxo-4-propoxybutanoate
InChI:
InChI=1S/C7H12O5/c1-2-3-12-6(9)4-5(8)7(10)11/h5,8H,2-4H2,1H3,(H,10,11)/p-1
InChI Key:
KBJMBQNMMXQWJC-UHFFFAOYSA-M
SMILES:
[O-]C(=O)C(CC(=O)OCCC)O
Properties
Complexity:
160
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
175.061g/mol
Formal Charge:
-1
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
175.16g/mol
Monoisotopic Mass:
175.061g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
86.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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