Heptanoic acid, 2-hydroxy-2-isopropentyl-, 3-quinuclidinyl ester
Basic information
- CAS
101913-73-9- Standard SMILES
C=C(C)C(O)(CCCCC)C(=O)OC1CN2CCC1CC2- InChIKey
PEBZLKBQSSWGNN-UHFFFAOYSA-N- Molecular formula
- C17H29NO3
- Average molar mass
- 295.4 g/mol
- Monoisotopic mass
- 295.21474379
Names & identifiers
- Preferred name
- Heptanoic acid, 2-hydroxy-2-isopropentyl-, 3-quinuclidinyl ester
- IUPAC
- 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-prop-1-en-2-ylheptanoate
- English name
- HEPTANOIC ACID, 2-HYDROXY-2-ISOPROPENTYL-, 3-QUINUCLIDINYL ESTER
- Molecular formula
- C17H29NO3
- Molecular weight
- 295.42
Names & synonyms
101913-73-93-Quinuclidyl-n-amyl(isopropentyl)glycolateHEPTANOIC ACID, 2-HYDROXY-2-ISOPROPENTYL-, 3-QUINUCLIDINYL ESTERRefChem:3472571-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-prop-1-en-2-ylheptanoateDTXSID709068081-AZABICYCLO[2.2.2]OCTAN-3-YL 2-HYDROXY-2-(PROP-1-EN-2-YL)HEPTANOATEHeptanoic acid, 2-hydroxy-2-(1-methylethenyl)-, 1-azabicyclo[2.2.2]oct-3-yl ester
Database identifiers
- CAS
101913-73-9- PubChem CID
- 59085
- DTXSID
DTXSID70906808- Nikkaji
- J73.635J
Properties
Computed structural properties
- XLogP
- 3.7
- 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
- 387
Physicochemical properties
- EWG's Food Scores
- 1 · 1
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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