2-Allylphenol
PubChem CID: 15624
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| Compound Synonyms | 2-ALLYLPHENOL, 1745-81-9, o-Allylphenol, Phenol, o-allyl-, 2-(prop-2-en-1-yl)phenol, Phenol, 2-(2-propenyl)-, 2-prop-2-enylphenol, Phenol, 2-(2-propen-1-yl)-, 2-(2-Propenyl)phenol, Phenol, (2-propenyl)-, 2-allyl-phenol, CHEBI:39826, 2-prop-2-en-1-ylphenol, NSC 1538, EINECS 217-119-0, BRN 0742121, YINGUO, O04F145ZJZ, DTXSID3022164, AI3-17107, NSC-1538, MFCD00002250, O-(2-PROPENYL)PHENOL, DTXCID802164, 2-(PROP-2-ENYL)PHENOL, 1-ALLYL,2-HYDROXY-BENZENE, 4-06-00-03807 (Beilstein Handbook Reference), 26761-75-1, ALPRENOLOL HYDROCHLORIDE IMPURITY B [EP IMPURITY], (2-Propenyl)phenol, ALPRENOLOL HYDROCHLORIDE IMPURITY B (EP IMPURITY), allylphenol, UNII-O04F145ZJZ, oAllylphenol, UNII-T5721BH5Z4, Allyl Phenol, Phenol, oallyl, 2-allyl phenol, ortho-allyl phenol, phenol, 2-allyl-, 2(2Propenyl)phenol, Phenol, 2(2propenyl), 2-Allylphenol, 98%, 2-(2-propenyl)-pheno, 2-(2-Propenyl)-phenol, Phenol, 2(2propen1yl), Phenol, 2-(propenyl)-, 3-(2-hydroxyphenyl)propene, WLN: QR B2U1, SCHEMBL160157, CHEMBL1229950, NSC1538, T5721BH5Z4, ALBB-020392, Tox21_302056, BBL027374, BDBM50490554, STK802467, AKOS000274969, DB02534, FA34670, NCGC00255154-01, AS-17714, PD007888, CAS-1745-81-9, A0233, CS-0074162, NS00020393, EN300-21161, F18833, Q27093513, F2137-0011, Z104493210, 217-119-0, 27924-98-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | C=CCcccccc6O |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | 1-hydroxy-4-unsubstituted benzenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 109.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00720, Q03181 |
| Iupac Name | 2-prop-2-enylphenol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QIRNGVVZBINFMX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1111111111111111 |
| Logs | -1.8 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.468 |
| Synonyms | 2-allylphenol |
| Esol Class | Soluble |
| Functional Groups | C=CC, cO |
| Compound Name | 2-Allylphenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 134.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 134.073 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 134.17 |
| 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 | -2.7101035999999996 |
| Inchi | InChI=1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2 |
| Smiles | C=CCC1=CC=CC=C1O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cuminum Cyminum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1333462