chempirical

1-Adamantanecarboxylic acid

C11H16O2CAS 828-51-3180.25 g/mol

Open in Covalent MOL file
OHO
Carboxylic acid

Properties

Molecular formula
C11H16O2
Molar mass
180.25 g/mol
Exact mass
180.1150 Da
Melting point
181 °C
logP
2.29Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
828-51-3
SMILES
O=C(O)C12CC3CC(CC(C3)C1)C2
InChIKey
JIMXXGFJRDUSRO-UHFFFAOYSA-N
InChI
InChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)

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Names and synonyms

6 names
  • Tricyclo[3.3.1.13,7]decane-1-carboxylic acid
  • Adamantoic acid
  • 1-Carboxyadamantane
  • 1-Adamantane-1-carboxylic acid
  • NSC 94182
  • 1-Adamantylcarboxylic acid

Reactions

Work with 1-Adamantanecarboxylic 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 acid39269-10-875 % similar 3-Bromo-1-adamantanecarboxylic acid21816-08-060 % similar 3-Chlorotricyclo[3.3.1.13,7]decane-1-carboxylic acid34859-74-060 % similar Hexahydro-2,5-methanopentalene-3A(1H)-carboxylic acid16200-53-659 % similar 1,3,5,7-Adamantanetetracarboxylic acid100884-80-852 % similar 1-Acetyladamantane1660-04-448 % similar 1-Adamantanecarbonyl chloride2094-72-648 % similar Tricyclo[3.3.1.13,7]decane-1-carboxamide5511-18-248 % similar

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

Same formula

3-tert-Butyl-4-hydroxyanisole121-00-6 5,6,7,7A-Tetrahydro-4,4,7A-trimethyl-2(4H)-benzofuranone15356-74-8 Dihydroactinidiolide17092-92-1 Olivetol500-66-3 4-Methoxybenzenebutanol52244-70-9 4-Butoxybenzenemethanol6214-45-5 (Diethoxymethyl)benzene774-48-1

Elsewhere

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