Isopropyl valerate
PubChem CID: 87598
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| Compound Synonyms | Isopropyl valerate, 18362-97-5, propan-2-yl pentanoate, Pentanoic acid, 1-methylethyl ester, Valeric acid, isopropyl ester, Isopropyl pentanoate, ISO-PROPYL-VALERATE, EINECS 242-235-3, Pentanoic acid isopropyl ester, AI3-01974, n-C4H9C(O)OCH(CH3)2, DTXSID10171457, Isopropyl valeric acid, 2-n-propyl pentanoate, Propan-2-yl pentanoic acid, SCHEMBL127507, 7S68A8S3WM, DTXCID8093948, AKOS006242917, NS00021781, Q63398250, 242-235-3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCC=O)OCC)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 97.4 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | propan-2-yl pentanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16O2 |
| Inchi Key | OCAIYHCKLADPEG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | isoprenyl valerate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Isopropyl valerate |
| Exact Mass | 144.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 144.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 144.21 |
| 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/C8H16O2/c1-4-5-6-8(9)10-7(2)3/h7H,4-6H2,1-3H3 |
| Smiles | CCCCC(=O)OC(C)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700383