Heptanoic acid, 2-hydroxy-2-isopropentyl-, 2-methyl-3-quinuclidinyl ester
Basic information
- CAS
101913-72-8- Standard SMILES
C=C(C)C(O)(CCCCC)C(=O)OC1C2CCN(CC2)C1C- InChIKey
LYGSRXNHWWWSOH-UHFFFAOYSA-N- Molecular formula
- C18H31NO3
- Average molar mass
- 309.4 g/mol
- Monoisotopic mass
- 309.23039385
Names & identifiers
- Preferred name
- Heptanoic acid, 2-hydroxy-2-isopropentyl-, 2-methyl-3-quinuclidinyl ester
- IUPAC
- (2-methyl-1-azabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2-prop-1-en-2-ylheptanoate
Names & synonyms
2-Methyl-3-quinuclidyl-n-amyl(isopropenyl)glycolate B101913-72-82-Methyl-3-quinuclidyl-n-amyl(isopropenyl)glycolate AHEPTANOIC ACID, 2-HYDROXY-2-ISOPROPENTYL-, 2-METHYL-3-QUINUCLIDINYL ESTERRefChem:347256DTXSID109068072-METHYL-1-AZABICYCLO[2.2.2]OCTAN-3-YL 2-HYDROXY-2-(PROP-1-EN-2-YL)HEPTANOATE
Database identifiers
- CAS
101913-72-8- PubChem CID
- 59084
- DTXSID
DTXSID10906807- Nikkaji
- J73.634A
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 415
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Compound notes
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