2-Allyl-p-cresol
PubChem CID: 81117
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| Compound Synonyms | 2-Allyl-4-methylphenol, 6628-06-4, 2-Allyl-p-cresol, Phenol, 4-methyl-2-(2-propenyl)-, 4-methyl-2-prop-2-enylphenol, 2-allyl-4-methyl-phenol, V9ZKZ3DMF3, EINECS 229-606-5, NSC-60285, DTXSID10216478, NSC 60285, AI3-10052, NSC60285, 4-methyl-2-(prop-2-en-1-yl)phenol, Phenol, 4-methyl-2-(2-propen-1-yl)-, UNII-V9ZKZ3DMF3, SCHEMBL3821503, DTXCID10138969, MFCD00037177, AKOS005352331, AS-56821, SY344771, DB-288512, CS-0752224, NS00047203, D96076, 229-606-5 |
|---|---|
| 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 | CcccCC=C)))ccc6))O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Cresols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 131.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methyl-2-prop-2-enylphenol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | JVXJWGPWQBPZOI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2-allyl-4-methyl phenol, 2-allyl-4-methylphenol |
| Esol Class | Soluble |
| Functional Groups | C=CC, cO |
| Compound Name | 2-Allyl-p-cresol |
| Exact Mass | 148.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 148.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 148.2 |
| 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 |
| Inchi | InChI=1S/C10H12O/c1-3-4-9-7-8(2)5-6-10(9)11/h3,5-7,11H,1,4H2,2H3 |
| Smiles | CC1=CC(=C(C=C1)O)CC=C |
| 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 Adenosma Indianum (Plant) Rel Props:Reference:https://doi.org/10.1155/2013/545760