Allyl phenoxyacetate
PubChem CID: 24117
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| Compound Synonyms | Allyl phenoxyacetate, 7493-74-5, Allyl 2-phenoxyacetate, Acetic acid, phenoxy-, 2-propenyl ester, Acetate P.A., Acetate pa, allyl phenoxy acetate, prop-2-enyl 2-phenoxyacetate, 2-Propenyl phenoxyacetate, Phenoxyacetic Acid Allyl Ester, FEMA No. 2038, ACETIC ACID, PHENOXY-, ALLYL ESTER, UNII-Q3P8UAF9WE, Q3P8UAF9WE, EINECS 231-335-2, Acetic acid, 2-phenoxy-, 2-propen-1-yl ester, NSC 408892, BRN 2102680, AI3-22347, NSC-408892, DTXSID3064722, prop-2-en-1-yl 2-phenoxyacetate, ALLYL PHENOXYACETATE [FHFI], ALLYL PHENOXY ACETATE [FCC], Acetate P.A, allylphenoxyacetat, MFCD00044632, SCHEMBL114035, DTXCID7047720, FEMA 2038, CHEBI:173921, Allyl phenoxyacetate, >=99%, FG, NSC408892, AKOS015890406, CS-W015816, LS-13945, DB-055924, A2177, NS00011951, A50642, Allyl phenoxyacetate, analytical reference material, Q27286963, Z54337288, 231-335-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives, Simple phenolic acids |
| Deep Smiles | C=CCOC=O)COcccccc6 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Flavouring ingredient |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenoxyacetic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 183.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | prop-2-enyl 2-phenoxyacetate |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.1 |
| Superclass | Benzenoids |
| Subclass | Phenoxyacetic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H12O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VUFZVGQUAVDKMC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1818181818181818 |
| Logs | -2.557 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.099 |
| Synonyms | 2-Propenyl phenoxyacetate, Acetate p.a, Acetate p.a., Acetate pa, Acetic acid, 2-phenoxy-, 2-propen-1-yl ester, Acetic acid, phenoxy-, 2-propenyl ester, Acetic acid, phenoxy-, allyl ester, Allyl phenoxyacetate, FEMA 2038, Allyl phenoxyacetic acid, Prop-2-en-1-yl 2-phenoxyacetic acid, allyl phenoxyacetate |
| Esol Class | Soluble |
| Functional Groups | C=CC, COC(C)=O, cOC |
| Compound Name | Allyl phenoxyacetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 192.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 192.21 |
| 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 |
| Esol | -2.2443696571428573 |
| Inchi | InChI=1S/C11H12O3/c1-2-8-13-11(12)9-14-10-6-4-3-5-7-10/h2-7H,1,8-9H2 |
| Smiles | C=CCOC(=O)COC1=CC=CC=C1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phenoxyacetic acid derivatives |
| Np Classifier Superclass | Phenolic acids (C6-C1), Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Kaempferia Galanga (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643739 - 2. Outgoing r'ship
FOUND_INto/from Ligusticum Chuanxiong (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ligusticum Jeholense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ligusticum Tenuissimum (Plant) Rel Props:Source_db:npass_chem_all