Secondary metabolite: 4-Oxohex-5-enyl acetate
Summary
Molecular formula: C8H12O3
SMILES: C=CC(=O)CCCOC(=O)CInChI: InChI=1S/C8H12O3/c1-3-8(10)5-4-6-11-7(2)9/h3H,1,4-6H2,2H3InChIKey: RXRUTODEGWRIMM-UHFFFAOYSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organic oxygen compoundsClass: Organooxygen compounds
Sub class: Carbonyl compounds
Synonymous chemical names:4-oxohex-5-enyl acetate
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 156.18 |
| Log P | RDKit | 1.08 |
| Topological polar surface area (Å2) | RDKit | 43.37 |
| Number of hydrogen bond acceptors | RDKit | 3 |
| Number of hydrogen bond donors | RDKit | 0 |
| Number of carbon atoms | RDKit | 8 |
| Number of heavy atoms | RDKit | 11 |
| Number of heteroatoms | RDKit | 3 |
| 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 | 4 |
| Number of sp3 hybridized carbon atoms | RDKit | 4 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.5 |
| Shape complexity | RDKit | 0.5 |
| Number of rotatable bonds | SwissADME | 6 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 0 |
| Number of aliphatic rings | RDKit | 0 |
| Number of aromatic carbocycles | RDKit | 0 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 0 |
| Total number of rings | RDKit | 0 |
| 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 | 0 |
