2-(3-Hydroxy-1-adamantyl)-2-oxoacetic acid

C12H16O4CAS 709031-28-7224.26 g/mol

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OOHOHO
AlcoholCarboxylic acidKetone

Properties

Molecular formula
C12H16O4
Molar mass
224.26 g/mol
Exact mass
224.1049 Da
Melting point
164–165 °C
logP
0.97Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
709031-28-7
SMILES
O=C(O)C(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIKey
UDKIRRNUAXWHTO-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O4/c13-9(10(14)15)11-2-7-1-8(3-11)5-12(16,4-7)6-11/h7-8,16H,1-6H2,(H,14,15)

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Names and synonyms

3 names
  • Tricyclo[3.3.1.13,7]decane-1-acetic acid, 3-hydroxy-α-oxo-
  • 3-Hydroxy-α-oxotricyclo[3.3.1.13,7]decane-1-acetic acid
  • 2-(3-Hydroxyadamantan-1-yl)-2-oxoacetic acid

Work with 2-(3-Hydroxy-1-adamantyl)-2-oxoacetic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Hydroxyadamantane-1-carboxylic acid42711-75-163 % similar 1,3-Dihydroxyadamantane5001-18-348 % similar 2-(3-Hydroxyadamantan-1-yl)acetic acid17768-36-448 % similar 3-Hydroxy-1-adamantyl acrylate216581-76-942 % similar 3-Amino-1-adamantanol702-82-942 % similar 3-Chloroadamantane-1-carboxylic acid34859-74-041 % similar 3-(Hydroxymethyl)adamantan-1-ol38584-37-139 % similar 1-Adamantanecarboxylic acid828-51-339 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Hydroxy-4′-(2-hydroxyethoxy)-2-methylpropiophenone106797-53-9 Benzo-12-crown-414174-08-4 Ethyl 3,4-dimethoxybenzeneacetate18066-68-7 Pogostone23800-56-8 2-Phenyl-1,3-dioxane-5,5-dimethanol2425-41-4 3,4-Diethoxybenzeneacetic acid38464-04-9 1,3-Adamantanedicarboxylic acid39269-10-8 Olivetolic acid491-72-5

Elsewhere

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