Secondary metabolite: 1-(3-Formylphenyl)-ethanone
Summary
Molecular formula: C9H8O2
SMILES: O=Cc1cccc(c1)C(=O)CInChI: InChI=1S/C9H8O2/c1-7(11)9-4-2-3-8(5-9)6-10/h2-6H,1H3InChIKey: QVNFUJVNBRCKNJ-UHFFFAOYSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organic oxygen compoundsClass: Organooxygen compounds
Sub class: Carbonyl compounds
Synonymous chemical names:1-(3-formylphenyl)-ethanone
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 148.16 |
| Log P | RDKit | 1.7 |
| Topological polar surface area (Å2) | RDKit | 34.14 |
| Number of hydrogen bond acceptors | RDKit | 2 |
| Number of hydrogen bond donors | RDKit | 0 |
| Number of carbon atoms | RDKit | 9 |
| Number of heavy atoms | RDKit | 11 |
| 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 | 1 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.11 |
| Shape complexity | RDKit | 0.11 |
| Number of rotatable bonds | SwissADME | 2 |
| 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 |
