Secondary metabolite: 4-Vinylresorcinol
Summary
Molecular formula: C8H8O2
SMILES: C=Cc1ccc(cc1O)OInChI: InChI=1S/C8H8O2/c1-2-6-3-4-7(9)5-8(6)10/h2-5,9-10H,1H2InChIKey: CGVSVWWXNAFRRH-UHFFFAOYSA-N
Chemical classification
Kingdom: Organic compounds
Super class: BenzenoidsClass: Phenols
Sub class: Benzenediols
Synonymous chemical names:4-vinylresorcinol
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 136.15 |
| Log P | RDKit | 1.74 |
| Topological polar surface area (Å2) | RDKit | 40.46 |
| Number of hydrogen bond acceptors | RDKit | 2 |
| Number of hydrogen bond donors | RDKit | 2 |
| Number of carbon atoms | RDKit | 8 |
| Number of heavy atoms | RDKit | 10 |
| Number of heteroatoms | RDKit | 2 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 0 |
| Stereochemical complexity | RDKit | 0 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 8 |
| Number of sp3 hybridized carbon atoms | RDKit | 0 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0 |
| Shape complexity | RDKit | 0 |
| Number of rotatable bonds | SwissADME | 1 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 0 |
| Number of aliphatic rings | RDKit | 0 |
| Number of aromatic carbocycles | RDKit | 1 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 1 |
| Total number of rings | RDKit | 1 |
| Number of saturated carbocycles | RDKit | 0 |
| Number of saturated heterocycles | RDKit | 0 |
| Number of saturated rings | RDKit | 0 |
| Number of Smallest Set of Smallest Rings (SSSR) | RDKit | 1 |
