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119980-54-0 | Cyclohexaneacetic acid, α,4-dihydroxy-α,4-dimethyl-2-oxo-
CAS No: 119980-54-0 Catalog No: AG000PYX MDL No:
Product Description
Catalog Number:
AG000PYX
Chemical Name:
Cyclohexaneacetic acid, α,4-dihydroxy-α,4-dimethyl-2-oxo-
CAS Number:
119980-54-0
Molecular Formula:
C10H16O5
Molecular Weight:
216.2310
IUPAC Name:
2-hydroxy-2-(4-hydroxy-4-methyl-2-oxocyclohexyl)propanoic acid
InChI:
InChI=1S/C10H16O5/c1-9(14)4-3-6(7(11)5-9)10(2,15)8(12)13/h6,14-15H,3-5H2,1-2H3,(H,12,13)
InChI Key:
QOWPOQPTCQRQCJ-UHFFFAOYSA-N
SMILES:
O=C1CC(C)(O)CCC1C(C(=O)O)(O)C
Properties
Complexity:
300
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
216.1g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
216.233g/mol
Monoisotopic Mass:
216.1g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
94.8A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.3
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