[1,3]Dioxepino[5,6-c]pyridine, 1,5-dihydro-3,3,8-trimethyl-9-(2-propynyloxy)-
Basic information
- CAS
69022-74-8- Standard SMILES
C#CCOc1c(C)ncc2c1COC(C)(C)OC2- InChIKey
ABYRQPTWKRKTOZ-UHFFFAOYSA-N- Molecular formula
- C14H17NO3
- Average molar mass
- 247.29 g/mol
- Monoisotopic mass
- 247.1208434
Names & identifiers
- Preferred name
- [1,3]Dioxepino[5,6-c]pyridine, 1,5-dihydro-3,3,8-trimethyl-9-(2-propynyloxy)-
- IUPAC
- 3,3,8-trimethyl-9-prop-2-ynoxy-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridine
- English name
- 1,5-Dihydro-3,3,8-trimethyl-9-(2-propynyloxy)[1,3]dioxepino[5,6-c]pyridine
- Molecular formula
- C14H17NO3
- Molecular weight
- 247.29
Names & synonyms
[1,3]Dioxepino[5,6-c]pyridine, 1,5-dihydro-3,3,8-trimethyl-9-(2-propynyloxy)-DTXSID70336505ABYRQPTWKRKTOZ-UHFFFAOYSA-N69022-74-83,3,8-Trimethyl-9-(2-propynyl)oxy-3H-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridine3,3,8-Trimethyl-9-(2-propynyloxy)-1,5-dihydro[1,3]dioxepino[5,6-c]pyridine #3,3,8-Trimethyl-9-[(prop-2-yn-1-yl)oxy]-1,5-dihydro-3H-[1,3]dioxepino[5,6-c]pyridine1,5-Dihydro-3,3,8-trimethyl-9-(2-propynyloxy)[1,3]dioxepino[5,6-c]pyridine[1,3]Dioxepino[5,6-c]pyridine, 1,5-dihydro-3,3,8-trimethyl-9-(2-propyn-1-yloxy)-
Database identifiers
- CAS
69022-74-8- PubChem CID
- 534191
- DTXSID
DTXSID70336505- Nikkaji
- J127.446E
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 40.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 333
Physicochemical properties
- Boiling point
- 368.5 · 368.5±42.0 °C(Predicted)
- Density
- 1.1 · 1.100±0.06 g/cm3(Predicted)
- pka
- 4.76 · 4.76±0.40(Predicted)
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Compound notes
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