Hexa-3-yn-5-enoic acid, 2-tert-butyl-2-hydroxy-5-methyl-, 3-quinuclidinyl ester
Basic information
- CAS
101564-57-2- Standard SMILES
C=C(C)C#CC(O)(C(=O)OC1CN2CCC1CC2)C(C)(C)C- InChIKey
FHQBDURVDDBJAI-UHFFFAOYSA-N- Molecular formula
- C18H27NO3
- Average molar mass
- 305.4 g/mol
- Monoisotopic mass
- 305.19909372
Names & identifiers
- Preferred name
- Hexa-3-yn-5-enoic acid, 2-tert-butyl-2-hydroxy-5-methyl-, 3-quinuclidinyl ester
- IUPAC
- 1-azabicyclo[2.2.2]octan-3-yl 2-tert-butyl-2-hydroxy-5-methylhex-5-en-3-ynoate
Names & synonyms
101564-57-23-Quinuclidyl tert-butyl(3-methyl-but-1-yn-3-enyl)glycolate AHEXA-3-YN-5-ENOIC ACID, 2-tert-BUTYL-2-HYDROXY-5-METHYL-, 3-QUINUCLIDINYL ESTER3-Quinuclidyl-tert-butyl(3-methyl-but-1-yn-3-enyl)glycolate BRefChem:347374DTXSID709063481-azabicyclo[2.2.2]octan-3-yl 2-tert-butyl-2-hydroxy-5-methylhex-5-en-3-ynoate
Database identifiers
- CAS
101564-57-2- PubChem CID
- 58513
- DTXSID
DTXSID70906348- Nikkaji
- J77.658K
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 526
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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