Benzyl pivalate
PubChem CID: 74977
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| Compound Synonyms | Benzyl pivalate, benzyl 2,2-dimethylpropanoate, 2094-69-1, PROPANOIC ACID, 2,2-DIMETHYL-, PHENYLMETHYL ESTER, Pivalic acid, benzyl ester, Benzyl 2,2-dimethylpropionate, Phenylmethyl 2,2-dimethylpropanoate, DTXSID6051853, EINECS 218-251-1, NSC 409387, NSC-409387, AI3-20487, Cbz-tBu, Benzyl pivalate #, UPCMLD00WJLM9, 6PLV4J9C6P, SCHEMBL522510, DTXCID0030409, NSC409387, DB-244742, NS00026765, 2,2-Dimethylpropanoic acid phenylmethyl ester, Propanoic acid,2-dimethyl-, phenylmethyl ester, 218-251-1 |
|---|---|
| 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))OCcccccc6 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzyloxycarbonyls |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 185.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | benzyl 2,2-dimethylpropanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H16O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QCFKLVCBTZKWGY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4166666666666667 |
| Rotatable Bond Count | 4.0 |
| Synonyms | propanoic acid, 2,2-dimethyl-,phenylmethyl ester |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Benzyl pivalate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 192.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 192.25 |
| 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 | -3.201942457142857 |
| Inchi | InChI=1S/C12H16O2/c1-12(2,3)11(13)14-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3 |
| Smiles | CC(C)(C)C(=O)OCC1=CC=CC=C1 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all