1-Phenylpropyl acetate
PubChem CID: 101134
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| Compound Synonyms | 1-Phenylpropyl acetate, 2114-29-6, 1-Acetoxy-1-phenylpropane, 1-Phenyl-1-propanol acetate, alpha-Ethylbenzyl alcohol acetate, DTXSID70862834, EINECS 218-312-2, Benzenemethanol, alpha-ethyl-, acetate, Benzyl alcohol, alpha-ethyl-, acetate, NSC 404610, Benzenemethanol, alpha-ethyl-, 1-acetate, AI3-20523, Benzenemethanol, .alpha.-ethyl-, 1-acetate, (+)-1-phenylpropyl acetate, SCHEMBL664962, (r,s)-1-phenylpropyl acetate, CHEBI:81260, DTXCID40811551, Acetic acid, 1-phenylpropyl ester, .alpha.-Ethylbenzyl alcohol acetate, NSC404610, NSC-404610, DB-250476, NS00013148, C17666, Q27155201, 218-312-2 |
|---|---|
| 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 | CCCcccccc6))))))OC=O)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzyloxycarbonyls |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 159.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-phenylpropyl acetate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | KPUCACGWLYWKKD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | alpha-phenylpropyl-acetate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 1-Phenylpropyl acetate |
| Exact Mass | 178.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 178.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H14O2/c1-3-11(13-9(2)12)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3 |
| Smiles | CCC(C1=CC=CC=C1)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Narcissus Tazetta (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279