3,5-Dimethyladamantane-1-carboxylic acid

C₁₃H₂₀O₂CAS 14670-94-1208.30 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₁₃H₂₀O₂
Molar mass: 208.30 g/mol
Exact mass: 208.1463 Da
logP: 3.07Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed88.6% of notifiers
H315 Causes skin irritation11.4% of notifiers
H319 Causes serious eye irritation11.4% of notifiers
H335 May cause respiratory irritation11.4% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

14670-94-1

SMILES

CC12CC3CC(C1)(CC(C3)(C2)C(=O)O)C

InChIKey

BSWOQWGHXZTDOO-UHFFFAOYSA-N

InChI

InChI=1S/C13H20O2/c1-11-3-9-4-12(2,6-11)8-13(5-9,7-11)10(14)15/h9H,3-8H2,1-2H3,(H,14,15)

Weigh it out

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

Work with 3,5-Dimethyladamantane-1-carboxylic 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

1,3-Adamantanedicarboxylic acid39269-10-853 % similar 1,3,5-Trimethyladamantane707-35-752 % similar 1-Adamantanecarboxylic acid828-51-352 % similar 3-Hydroxyadamantane-1-carboxylic acid42711-75-146 % similar 1-Hydroxy-3,5-dimethyladamantane707-37-945 % similar 1,3,5,7-Adamantanetetracarboxylic acid100884-80-845 % similar Bicyclo(1.1.1)pentane-1,3-dicarboxylic acid56842-95-645 % similar 1-Acetamido-3,5-dimethyladamantane19982-07-145 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-(Heptyloxy)phenol13037-86-0 Ethyl 1-adamantanecarboxylate2094-73-7 Isobornyl acrylate5888-33-5

Elsewhere

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