Secondary metabolite:Pentanoic acid, 2,2,4-trimethyl-3-carboxyisopropyl, isobutyl ester
Physicochemical properties
| Property Name | Tool | Property value |
|---|---|---|
| Chemical formula | RDKit | C16H30O4 |
| Mol.wt | RDKit | 286.412 |
| Exact Mol.Mwt | RDKit | 286.214 |
| LogP | RDKit | 3.436 |
| Molar Refractivity | RDKit | 79.134 |
| Topological polar surface area | RDKit | 52.6 |
| Number of Hydrogen bond donors | RDKit | 0 |
| Number of Hydrogen bond acceptors | RDKit | 4 |
| Number of Chiral Carbons | RDKit | 1 |
| Number of Carbon atoms | RDKit | 16 |
| Number of SP hybridized Carbon atoms | RDKit | 0 |
| Number of SP2 hybridized Carbon atoms | RDKit | 2 |
| Number of SP2 hybridized Carbon atoms test | RDKit | 2 |
| Number of SP3 hybridized Carbon atoms | RDKit | 14 |
| Shape complexity | RDKit | 0.88 |
| Fraction of SP3 hybridized Carbon atoms | RDKit | 0.88 |
| Fraction of Chiral Carbon atoms | RDKit | 0.06 |
| Number of Heavy atom | RDKit | 20 |
| Number of Nitrogen atoms | RDKit | 0 |
| Number of Sulphur atoms | RDKit | 0 |
| Number of Heteroatoms | RDKit | 4 |
| Number of Rotatable bonds | RDKit | 9 |
| Number of Aliphatic Carbon cycles | RDKit | 0 |
| Number of Aliphatic Heterocycles | RDKit | 0 |
| Number of Aliphatic rings | RDKit | 0 |
| Number of Aromatic Carbon cycles | RDKit | 0 |
| Number of Aromatic Heterocycles | RDKit | 0 |
| Number of Aromatic rings | RDKit | 0 |
| Total number of rings | RDKit | 0 |
| Number of Saturated Carbon cycles | RDKit | 0 |
| Number of Saturated Heterocycles | RDKit | 0 |
| Number of Saturated rings | RDKit | 0 |
| Smallest set of smallest rings (SSSR) | RDKit | 0 |
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