2-Phenylethyl pivalate
PubChem CID: 105516
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| Compound Synonyms | 2-Phenylethyl pivalate, Phenethyl pivalate, 67662-96-8, Phenylethyl pivalate, 2-phenylethyl 2,2-dimethylpropanoate, Phenylethyl trimethylacetate, Propanoic acid, 2,2-dimethyl-, 2-phenylethyl ester, EINECS 266-841-2, AI3-34502, DTXSID8070542, CHEBI:87336, Pivarose, Centifolyl, Phenyl ethyl pivalate, 2-Phenylethyl pivalate #, SCHEMBL290872, DTXCID9044954, Pivalic acid, 2-phenylethyl ester, AKOS017182081, DB-255941, NS00013123, 2,2-Dimethylpropionic acid, 2-phenylethyl ester, Q27159539, 266-841-2 |
|---|---|
| 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 |
| Deep Smiles | O=CCC)C)C))OCCcccccc6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 197.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-phenylethyl 2,2-dimethylpropanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H18O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DPVYDTACPLLHCF-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4615384615384615 |
| Rotatable Bond Count | 5.0 |
| Synonyms | phenylethyl pivalate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 2-Phenylethyl pivalate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 206.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 206.28 |
| 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 |
| Esol | -3.4159669999999998 |
| Inchi | InChI=1S/C13H18O2/c1-13(2,3)12(14)15-10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3 |
| Smiles | CC(C)(C)C(=O)OCCC1=CC=CC=C1 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643580 - 2. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643580 - 3. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643580 - 4. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all