Basic information
- CAS
116627-73-7- Standard SMILES
CCOC(=O)c1ccc(C#C/C=C/C2=C(C)CCCC2(C)C)nc1- InChIKey
QLRMBOWJZFZEKW-YRNVUSSQSA-N- Molecular formula
- C21H25NO2
- Average molar mass
- 323.4 g/mol
- Monoisotopic mass
- 323.18852904
Names & identifiers
- Preferred name
- Ethyl 6-(4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-1-ynyl)-3-pyridinecarboxylate
- IUPAC
- ethyl 6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylate
Names & synonyms
AGN 190089Ethyl 6-(4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-1-ynyl)-3-pyridinecarboxylate116627-73-7SCHEMBL678783CHEMBL1512973-Pyridinecarboxylic acid, 6-(4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-1-ynyl)-, ethyl ester
Database identifiers
- CAS
116627-73-7- PubChem CID
- 6439769
- ChEMBL
CHEMBL151297- Nikkaji
- J390.107F
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 39.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 585
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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