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101396-15-0 | 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1-(1-methylethyl) ester
CAS No: 101396-15-0 Catalog No: AG0004E7 MDL No:
Product Description
Catalog Number:
AG0004E7
Chemical Name:
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1-(1-methylethyl) ester
CAS Number:
101396-15-0
Molecular Formula:
C9H12O7--
Molecular Weight:
232.1874
IUPAC Name:
2-hydroxy-2-(2-oxo-2-propan-2-yloxyethyl)butanedioate
InChI:
InChI=1S/C9H14O7/c1-5(2)16-7(12)4-9(15,8(13)14)3-6(10)11/h5,15H,3-4H2,1-2H3,(H,10,11)(H,13,14)/p-2
InChI Key:
SKHXHUZZFVMERR-UHFFFAOYSA-L
SMILES:
CC(OC(=O)CC(C(=O)[O-])(CC(=O)[O-])O)C
Properties
Complexity:
285
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
232.058g/mol
Formal Charge:
-2
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
232.188g/mol
Monoisotopic Mass:
232.058g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
127A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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