Tricyclo[7.2.1.0(3,8)]dodeca-3(8),4,6-triene-2,12-dione, 6-methoxy-9-methyl-
Basic information
- CAS
105166-38-9- Standard SMILES
COc1ccc2c(c1)C1(C)CCC(C2=O)C1=O- InChIKey
XIGDPSJUSUDMTG-UHFFFAOYSA-N- Molecular formula
- C14H14O3
- Average molar mass
- 230.26 g/mol
- Monoisotopic mass
- 230.0942943
Names & identifiers
- Preferred name
- Tricyclo[7.2.1.0(3,8)]dodeca-3(8),4,6-triene-2,12-dione, 6-methoxy-9-methyl-
- IUPAC
- 4-methoxy-1-methyltricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8,12-dione
- English name
- 5,8-Methano-5H-benzocycloheptene-9,10(6H)-dione, 7,8-dihydro-3-methoxy-5-methyl-
- Molecular formula
- C14H14O3
- Molecular weight
- 230.26
Names & synonyms
XIGDPSJUSUDMTG-UHFFFAOYSA-NAKOS0243255243-METHOXY-5-METHYL-5,6,7,8-TETRAHYDRO-5,8-METHANO-BENZOCYCLOHEPTENE-9,10-DIONETricyclo[7.2.1.0(3,8)]dodeca-3(8),4,6-triene-2,12-dione, 6-methoxy-9-methyl-5,8-Methano-5H-benzocycloheptene-9,10(6H)-dione, 7,8-dihydro-3-methoxy-5-methyl-
Database identifiers
- CAS
105166-38-9- PubChem CID
- 5087067
- EC Number
- 148-117-7
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 376
Physicochemical properties
- Melting point
- 99 °C · 99 °C(Solvent: Ethyl acetate)
- Boiling point
- 410.3 · 410.3±45.0 °C(predicted)
- Density
- 1.247 · 1.247±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)
- pka
- 10.03 · 10.03±0.40(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…