Isonicotinic acid, 2-(1-adamantyl)ethyl ester
Basic information
- CAS
64140-42-7- Standard SMILES
O=C(OCCC12CC3CC(CC(C3)C1)C2)c1ccncc1- InChIKey
VCUCWQUMMYGLLG-UHFFFAOYSA-N- Molecular formula
- C18H23NO2
- Average molar mass
- 285.4 g/mol
- Monoisotopic mass
- 285.17287898
Names & identifiers
- Preferred name
- Isonicotinic acid, 2-(1-adamantyl)ethyl ester
- IUPAC
- 2-(1-adamantyl)ethyl pyridine-4-carboxylate
Names & synonyms
1-Admantylethyl isonicotinateISONICOTINIC ACID, 2-(1-ADAMANTYL)ETHYL ESTERBRN 040745364140-42-7DTXSID002143474-Pyridinecarboxylic acid, 2-tricyclo(3.3.1.1(sup 3,7))dec-1-ylethyl esterRefChem:349678DTXCID00136838VCUCWQUMMYGLLG-UHFFFAOYSA-N2-(ADAMANTAN-1-YL)ETHYL PYRIDINE-4-CARBOXYLATE
Database identifiers
- CAS
64140-42-7- PubChem CID
- 47303
- DTXSID
DTXSID00214347- Nikkaji
- J68.639E
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 39.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 359
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Related reactions
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Compound notes
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