Basic information
- CAS
79675-58-4- Standard SMILES
CCCN1C[C@H](CO/C=C/C(C)=O)CC2c3cccc4[nH]cc(c34)C[C@H]21- InChIKey
FBXYUYQUYOPSHU-OZOXKJRCSA-N- Molecular formula
- C22H28N2O2
- Average molar mass
- 352.5 g/mol
- Monoisotopic mass
- 352.21507814
Names & identifiers
- Preferred name
- 3-Buten-2-one, 4-(((8-beta)-6-propylergolin-8-yl)methoxy)-
- IUPAC
- (E)-4-[[(6aR,9R)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]but-3-en-2-one
- English name
- 6-Propyl-8-((3-buten-2-one)-4-oxymethyl)ergoline
- Molecular formula
- C22H28N2O2
- Molecular weight
- 352.47
Names & synonyms
79675-58-43-Buten-2-one, 4-(((8-beta)-6-propylergolin-8-yl)methoxy)-RefChem:10674746-Propyl-8-((3-buten-2-one)-4-oxymethyl)ergoline4-(((8-beta)-6-Propylergolin-8-yl)methoxy)-3-buten-2-one
Database identifiers
- CAS
79675-58-4- PubChem CID
- 6447656
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 45.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 534
Physicochemical properties
- Boiling point
- 550.625 · 550.625±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.129 · 1.129±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 17.645 · 17.645±0.40(predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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