Secondary metabolite: 3-Acetyl-4-methoxybenzoic acid
Summary
Molecular formula: C10H10O4
SMILES: COc1ccc(cc1C(=O)C)C(=O)OInChI: InChI=1S/C10H10O4/c1-6(11)8-5-7(10(12)13)3-4-9(8)14-2/h3-5H,1-2H3,(H,12,13)InChIKey: NPCYEBHVHXQCEM-UHFFFAOYSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organic oxygen compoundsClass: Organooxygen compounds
Sub class: Carbonyl compounds
Synonymous chemical names:3-acetyl-4-methoxybenzoic acid
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 194.19 |
| Log P | RDKit | 1.6 |
| Topological polar surface area (Å2) | RDKit | 63.6 |
| Number of hydrogen bond acceptors | RDKit | 3 |
| Number of hydrogen bond donors | RDKit | 1 |
| Number of carbon atoms | RDKit | 10 |
| Number of heavy atoms | RDKit | 14 |
| Number of heteroatoms | RDKit | 4 |
| 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 | 2 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.2 |
| Shape complexity | RDKit | 0.2 |
| Number of rotatable bonds | SwissADME | 3 |
| 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 |
