1,3-Adamantanedicarboxylic acid

C₁₂H₁₆O₄CAS 39269-10-8224.26 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₁₂H₁₆O₄
Molar mass: 224.26 g/mol
Exact mass: 224.1049 Da
Melting point: 279.5–280.5 °C
logP: 1.74Crippen estimate
Polar surface area: 74.6 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

39269-10-8

SMILES

O=C(O)C12CC3CC(C1)CC(C(=O)O)(C3)C2

InChIKey

PAVQGHWQOQZQEH-UHFFFAOYSA-N

InChI

InChI=1S/C12H16O4/c13-9(14)11-2-7-1-8(4-11)5-12(3-7,6-11)10(15)16/h7-8H,1-6H2,(H,13,14)(H,15,16)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names

Tricyclo[3.3.1.13,7]decane-1,3-dicarboxylic acid
1,3-Dicarboxyadamantane

Work with 1,3-Adamantanedicarboxylic 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 acid42711-75-175 % similar 1-Adamantanecarboxylic acid828-51-375 % similar 3-Bromoadamantane-1-carboxylic acid21816-08-072 % similar 3-Chloroadamantane-1-carboxylic acid34859-74-072 % similar 1,3,5,7-Adamantanetetracarboxylic acid100884-80-861 % similar Bicyclo(1.1.1)pentane-1,3-dicarboxylic acid56842-95-661 % similar Bicyclo(2.2.1)heptane-1,4-dicarboxylic acid15544-51-156 % similar 3,5-Dimethyladamantane-1-carboxylic acid14670-94-153 % 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 Olivetolic acid491-72-5 Ethyl 3-(4-hydroxy-3-methoxyphenyl)propionate61292-90-8

Elsewhere

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