Free Chemical Databases
-
[Synonyms]
NSC171231
2938-49-0
[Structure]
[ Properties Computed from Structure]
Molecular Weight 220.26434 [g/mol] Molecular Formula C13H16O3 XLogP 2.1 H-Bond Donor 1 H-Bond Acceptor 3 Rotatable Bond Count 5 Tautomer Count 2 Exact Mass 220.109944 MonoIsotopic Mass 220.109944 Topological Polar Surface Area 54.4 Heavy Atom Count 16 Formal Charge 0 Complexity 262 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 2,2-dimethyl-5-oxo-5-phenylpentanoic acid
Canonical SMILES: CC(C)(CCC(=O)C1=CC=CC=C1)C(=O)O
InChI: InChI=1/C13H16O3/c1-13(2,12(15)16)9-8-11(14)10-6-4-3-5-7-10/h3-7H,8-9H2,
1-2H3,(H,15,16)/f/h15H
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