Hexanoic acid, 2-ethyl-, 2-hydroxypropyl ester
PubChem CID: 23497921
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| Compound Synonyms | 2-Hydroxypropyl 2-ethylhexanoate, 58921-10-1, Hexanoic acid, 2-ethyl-, 2-hydroxypropyl ester, DTXSID50866719, SCHEMBL2316277, DTXCID90814976, RCYYLBZELJCFBT-UHFFFAOYSA-N, MFCD23142769, AS-78449, NS00055638, D93540, 261-499-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCCC=O)OCCO)C)))))CC |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 157.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxypropyl 2-ethylhexanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H22O3 |
| Inchi Key | RCYYLBZELJCFBT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 2-hydroxypropyl 2-ethylhexanoate |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | Hexanoic acid, 2-ethyl-, 2-hydroxypropyl ester |
| Exact Mass | 202.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 202.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H22O3/c1-4-6-7-10(5-2)11(13)14-8-9(3)12/h9-10,12H,4-8H2,1-3H3 |
| Smiles | CCCCC(CC)C(=O)OCC(C)O |
| 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 Tilia Cordata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699255