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121536-75-2 | Butanedioic acid, 2,3-dihydroxy- (2R,3R)-, monobutyl ester (9CI)
CAS No: 121536-75-2 Catalog No: AG001594 MDL No:
Product Description
Catalog Number:
AG001594
Chemical Name:
Butanedioic acid, 2,3-dihydroxy- (2R,3R)-, monobutyl ester (9CI)
CAS Number:
121536-75-2
Molecular Formula:
C8H13O6-
Molecular Weight:
205.1852
IUPAC Name:
4-butoxy-2,3-dihydroxy-4-oxobutanoate
InChI:
InChI=1S/C8H14O6/c1-2-3-4-14-8(13)6(10)5(9)7(11)12/h5-6,9-10H,2-4H2,1H3,(H,11,12)/p-1
InChI Key:
NKMZBGMEVYDZSR-UHFFFAOYSA-M
SMILES:
[O-]C(=O)[C@@H]([C@H](C(=O)OCCCC)O)O
Properties
Complexity:
197
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
205.071g/mol
Formal Charge:
-1
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
205.186g/mol
Monoisotopic Mass:
205.071g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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