5-Methyl-2-(propan-2-yl)phenyl pentanoate
PubChem CID: 12866770
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 80356-10-1, thymyl valerate, 5-Methyl-2-(propan-2-yl)phenyl pentanoate, SCHEMBL249973, Pentanoic acid, 5-methyl-2-(1-methylethyl)phenyl ester, DTXSID80511881, RIJOKQDIPZLLFF-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids |
| Deep Smiles | CCCCC=O)OcccC)ccc6CC)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 235.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5-methyl-2-propan-2-ylphenyl) pentanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | RIJOKQDIPZLLFF-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | thymyl valerate |
| Esol Class | Moderately soluble |
| Functional Groups | cOC(C)=O |
| Compound Name | 5-Methyl-2-(propan-2-yl)phenyl pentanoate |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O2/c1-5-6-7-15(16)17-14-10-12(4)8-9-13(14)11(2)3/h8-11H,5-7H2,1-4H3 |
| Smiles | CCCCC(=O)OC1=C(C=CC(=C1)C)C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cyathocline Purpurea (Plant) Rel Props:Reference:ISBN:9788185042114