Allyl phenylacetate
PubChem CID: 15717
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| Compound Synonyms | Allyl phenylacetate, 1797-74-6, 2-Propenyl phenylacetate, Phenylacetic acid allyl ester, prop-2-enyl 2-phenylacetate, Benzeneacetic acid, 2-propen-1-yl ester, Benzeneacetic acid, 2-propenyl ester, Allyl alpha-toluate, 2-Propenyl benzeneacetate, ACETIC ACID, PHENYL-, ALLYL ESTER, allyl 2-phenylacetate, FEMA No. 2039, NSC 6574, EINECS 217-281-2, 3D2NBC7K7Q, BRN 1867491, AI3-22225, NSC-6574, ALLYL .ALPHA.-TOLUATE, DTXSID8061977, prop-2-en-1-yl 2-phenylacetate, ALLYL PHENYLACETATE [FHFI], 3-09-00-02181 (Beilstein Handbook Reference), allyl phenyl acetate, UNII-3D2NBC7K7Q, MFCD00048176, WLN: 1U2OV1R, SCHEMBL203679, Allyl Phenylacetate, >/=98%, DTXCID4035706, NSC6574, CHEBI:168585, 2- PROPENYL BENZENEACETATE, Allyl phenylacetate, >=99%, FG, AKOS015914259, Allyl phenylacetate, analytical standard, AS-80590, DB-044376, CS-0377996, NS00011952, P0901, A50728, Q27257052, 217-281-2 |
|---|---|
| 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 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | C=CCOC=O)Ccccccc6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Flavouring ingredient |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 169.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | prop-2-enyl 2-phenylacetate |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.4 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H12O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | ZCDYAMJXVAUTIM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 2-Propenyl benzeneacetate, 2-Propenyl phenylacetate, Acetic acid, phenyl-, allyl ester, Allyl alpha-toluate, Allyl phenylacetate, Benzeneacetic acid, 2-propen-1-yl ester, Benzeneacetic acid, 2-propenyl ester, FEMA 2039, Phenylacetic acid allyl ester, 2-Propenyl phenylacetic acid, Prop-2-en-1-yl 2-phenylacetic acid, allyl phenylacetate |
| Esol Class | Soluble |
| Functional Groups | C=CC, COC(C)=O |
| Compound Name | Allyl phenylacetate |
| Kingdom | Organic compounds |
| Exact Mass | 176.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 176.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 176.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H12O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2 |
| Smiles | C=CCOC(=O)CC1=CC=CC=C1 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzene and substituted derivatives |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Carissa Carandas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698764