4-[(1E)-3,3-dimethylpenta-1,4-dienyl]phenol
PubChem CID: 5470819
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| Compound Synonyms | 4-[(1E)-3,3-dimethylpenta-1,4-dienyl]phenol, 4-(3,3-Dimethyl-1,4-pentadienyl)phenol, 1-(9,10-pentadienyl)phenol, CHEMBL1990546, NSC705532, NSC-705532 |
|---|---|
| Ghose Rule | True |
| 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=CC/C=C/cccccc6))O)))))))C)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Styrenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 207.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(1E)-3,3-dimethylpenta-1,4-dienyl]phenol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H16O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DKVQOAMBVKKPAM-MDZDMXLPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2307692307692307 |
| Logs | -3.431 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.089 |
| Synonyms | corylifolin |
| Esol Class | Soluble |
| Functional Groups | C=CC, c/C=C/C, cO |
| Compound Name | 4-[(1E)-3,3-dimethylpenta-1,4-dienyl]phenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 188.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 188.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 188.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.747216857142857 |
| Inchi | InChI=1S/C13H16O/c1-4-13(2,3)10-9-11-5-7-12(14)8-6-11/h4-10,14H,1H2,2-3H3/b10-9+ |
| Smiles | CC(C)(C=C)/C=C/C1=CC=C(C=C1)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Cullen Corylifolium (Plant) Rel Props:Source_db:cmaup_ingredients