chempirical

1,3-Adamantanediacetic acid

C14H20O4CAS 17768-28-4252.31 g/mol

Open in Covalent MOL file
OOHOHO
Carboxylic acid

Properties

Molecular formula
C14H20O4
Molar mass
252.31 g/mol
Exact mass
252.1362 Da
Melting point
244–244.5 °C
logP
2.52Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
4

Identifiers

CAS number
17768-28-4
SMILES
O=C(O)CC12CC3CC(C1)CC(CC(=O)O)(C3)C2
InChIKey
UTENGZNBNPABQE-UHFFFAOYSA-N
InChI
InChI=1S/C14H20O4/c15-11(16)6-13-2-9-1-10(4-13)5-14(3-9,8-13)7-12(17)18/h9-10H,1-8H2,(H,15,16)(H,17,18)

Weigh it out

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

Names and synonyms

5 names
  • Tricyclo[3.3.1.13,7]decane-1,3-diacetic acid
  • 1,3-Bis(carboxymethyl)adamantane
  • 2,2′-(Adamantane-1,3-diyl)diacetic acid
  • 2-[3-(Carboxymethyl)adamantan-1-yl]acetic acid
  • 2-[3-(Carboxymethyl)-1-adamantyl]acetic acid

Work with 1,3-Adamantanediacetic 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-Adamantaneacetic acid4942-47-677 % similar 1,1-Cyclopentanediacetic acid16713-66-948 % similar 1,1-Cyclohexanediacetic acid4355-11-747 % similar 1-(Mercaptomethyl)cyclopropaneacetic acid162515-68-644 % similar 1,3-Adamantanedicarboxylic acid39269-10-844 % similar 3,3-Dimethylbutanoic acid1070-83-340 % similar Gabapentin60142-96-340 % similar 4,4,4-Trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid1547-36-039 % similar

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

Same formula

(βR)-2-Methoxy-β-[(tetrahydro-2H-pyran-4-yl)oxy]benzeneethanol1434652-66-0 3,4-Epoxycyclohexylmethyl-3',4'-epoxycyclohexane carboxylate2386-87-0

Elsewhere

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