2-(3-Hydroxyadamantan-1-yl)acetic acid

C₁₂H₁₈O₃CAS 17768-36-4210.27 g/mol

Open in Covalent MOL file

Alcohol Carboxylic acid

Properties

Molecular formula: C₁₂H₁₈O₃
Molar mass: 210.27 g/mol
Exact mass: 210.1256 Da
logP: 1.79Crippen estimate
Polar surface area: 57.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation83.3% of notifiers

Aggregated from 6 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

17768-36-4

SMILES

C1C2CC3(CC1CC(C2)(C3)O)CC(=O)O

InChIKey

JFMDWSCOQLUOCZ-UHFFFAOYSA-N

InChI

InChI=1S/C12H18O3/c13-10(14)6-11-2-8-1-9(3-11)5-12(15,4-8)7-11/h8-9,15H,1-7H2,(H,13,14)

Weigh it out

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

Names and synonyms

1 names

(3-Hydroxy-adamantan-1-yl)-acetic acid

Work with 2-(3-Hydroxyadamantan-1-yl)acetic 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

Tricyclo(3.3.1.13,7)dec-1,3-diyldi(acetic acid)17768-28-477 % similar 1-Adamantaneacetic acid4942-47-665 % similar 3-(Hydroxymethyl)adamantan-1-ol38584-37-153 % similar 3-Hydroxyadamantane-1-carboxylic acid42711-75-151 % similar 1,3-Dihydroxyadamantane5001-18-350 % similar 2-(3-Hydroxy-1-adamantyl)-2-oxoacetic acid709031-28-748 % similar 3-Amino-1-adamantanol702-82-943 % similar 1,1-Cyclopentanediacetic acid16713-66-941 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-((2-Isopropoxyethoxy)methyl)phenol177034-57-0 1-Octenyl succinic anhydride26680-54-6 2-Octenylsuccinic anhydride42482-06-4 Vanillyl butyl ether82654-98-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook