Heptanoic acid, 2-hydroxy-2-(1-propynyl)-, 3-quinuclidinyl ester
Basic information
- CAS
101913-76-2- Standard SMILES
CC#CC(O)(CCCCC)C(=O)OC1CN2CCC1CC2- InChIKey
JNANCULASNWOHH-UHFFFAOYSA-N- Molecular formula
- C17H27NO3
- Average molar mass
- 293.4 g/mol
- Monoisotopic mass
- 293.19909372
Names & identifiers
- Preferred name
- Heptanoic acid, 2-hydroxy-2-(1-propynyl)-, 3-quinuclidinyl ester
- IUPAC
- 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-prop-1-ynylheptanoate
Names & synonyms
3-Quinuclidyl-n-amyl(1-propynyl)glycolate B3-Quinuclidyl-n-amyl(1-propynyl)glycolate AHEPTANOIC ACID, 2-HYDROXY-2-(1-PROPYNYL)-, 3-QUINUCLIDINYL ESTER101913-76-2RefChem:347255DTXSID009068111-AZABICYCLO[2.2.2]OCTAN-3-YL 2-HYDROXY-2-(PROP-1-YN-1-YL)HEPTANOATE
Database identifiers
- CAS
101913-76-2- PubChem CID
- 59088
- DTXSID
DTXSID00906811- Nikkaji
- J73.639B
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 428
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Compound notes
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