Secondary metabolite: Deliquinone
Summary
Molecular formula: C14H18O4
SMILES: OCCC1=C(C)C(=O)C2=C(C1=O)C[C@](C2)(C)COInChI: InChI=1S/C14H18O4/c1-8-9(3-4-15)13(18)11-6-14(2,7-16)5-10(11)12(8)17/h15-16H,3-7H2,1-2H3/t14-/m1/s1InChIKey: ZJUSBIHJNNDXNV-CQSZACIVSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organic oxygen compoundsClass: Organooxygen compounds
Sub class: Carbonyl compounds
Synonymous chemical names:deliquinone
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 250.29 |
| Log P | RDKit | 0.93 |
| Topological polar surface area (Å2) | RDKit | 74.6 |
| Number of hydrogen bond acceptors | RDKit | 4 |
| Number of hydrogen bond donors | RDKit | 2 |
| Number of carbon atoms | RDKit | 14 |
| Number of heavy atoms | RDKit | 18 |
| Number of heteroatoms | RDKit | 4 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 1 |
| Stereochemical complexity | RDKit | 0.07 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 6 |
| Number of sp3 hybridized carbon atoms | RDKit | 8 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.57 |
| Shape complexity | RDKit | 0.57 |
| Number of rotatable bonds | SwissADME | 3 |
| Number of aliphatic carbocycles | RDKit | 2 |
| Number of aliphatic heterocycles | RDKit | 0 |
| Number of aliphatic rings | RDKit | 2 |
| Number of aromatic carbocycles | RDKit | 0 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 0 |
| Total number of rings | RDKit | 2 |
| 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 | 2 |
