4-Allyltoluene
PubChem CID: 76851
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| Compound Synonyms | 4-Allyltoluene, 3333-13-9, 1-Allyl-4-methylbenzene, p-Allyltoluene, 3-p-Tolylpropene, Benzene, 1-methyl-4-(2-propenyl)-, 1-methyl-4-prop-2-enylbenzene, p-Methylallylbenzene, Toluene, p-allyl-, 1-methyl-4-(prop-2-en-1-yl)benzene, 3-(4-methylphenyl)-1-propene, 8YYQ7W3Z76, 1-methyl-4-allylbenzene, EINECS 222-063-5, NSC 73971, NSC-73971, Benzene, 1-methyl-4-(2-propen-1-yl)-, DTXSID4062983, 1-Methyl-4-(2-propenyl)benzene, 1-methyl-4-(2-propenyl)-benzene, MFCD00048186, 3-(4-Methylphenyl)prop-1-ene, starbld0009775, 4-Allyltoluene, 97%, UNII-8YYQ7W3Z76, DTXCID5038672, NSC73971, AKOS016016712, HY-W074514, AS-56587, DA-49143, PD197240, CS-0109480, NS00029461, D76863, EN300-698339 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| 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=CCcccccc6))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Toluenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 96.6 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methyl-4-prop-2-enylbenzene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WAEOXIOXMKNFLQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2 |
| Logs | -3.792 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.345 |
| Synonyms | p-allyl toluene |
| Esol Class | Soluble |
| Functional Groups | C=CC |
| Compound Name | 4-Allyltoluene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 132.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 132.094 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 132.2 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.428677199999999 |
| Inchi | InChI=1S/C10H12/c1-3-4-10-7-5-9(2)6-8-10/h3,5-8H,1,4H2,2H3 |
| Smiles | CC1=CC=C(C=C1)CC=C |
| 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 Aegle Marmelos (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1653796 - 2. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all