3-n-Pentadeca-8,11,14-trienylcatechol
Basic information
- CAS
2790-58-1- Standard SMILES
C=CC/C=C/C/C=C/CCCCCCCc1cccc(O)c1O- InChIKey
RUWDFSXBACIZCV-UHFFFAOYSA-N- Molecular formula
- C21H30O2
- Average molar mass
- 314.5 g/mol
- Monoisotopic mass
- 314.2245802
Overview
urushiol cpd from poison ivy
Names & identifiers
- Preferred name
- 3-n-Pentadeca-8,11,14-trienylcatechol
- IUPAC
- 3-[(8E,11E)-pentadeca-8,11,14-trienyl]benzene-1,2-diol
- English name
- 3-n-pentadeca-8,11,14-trienylcatechol
- Molecular formula
- C21H30O2
- Molecular weight
- 314.46
Names & synonyms
Triolefinic (urushiol)1,2-Benzenediol, 3-(8,11,14-pentadecatrienyl)-2790-58-13-n-Pentadeca-8,11,14-trienylcatecholRefChem:94992urushiol C15:33-[(8E,11E)-pentadeca-8,11,14-trienyl]benzene-1,2-diolSCHEMBL116988101,2-Benzenediol, 3-(8,11,14-pentadecatrien-1-yl)-
Database identifiers
- CAS
2790-58-1- PubChem CID
- 5478166
- Nikkaji
- J39.041K
Properties
Computed structural properties
- XLogP
- 7.2
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 12
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 346
Physicochemical properties
- Boiling point
- 468.7 · 468.7±33.0 °C(Predicted)
- Density
- 0.995 · 0.995±0.06 g/cm3(Predicted)
- pka
- 9.89 · 9.89±0.10(Predicted)
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…