1-Allyl-2-methylbenzene
PubChem CID: 15317
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| Compound Synonyms | 1-Allyl-2-methylbenzene, 1587-04-8, 2-Allyltoluene, 1-methyl-2-prop-2-enylbenzene, Toluene, o-allyl-, Benzene, 1-methyl-2-(2-propenyl)-, Benzene, 1-methyl-2-(2-propen-1-yl)-, 1-Methyl-2-(2-propenyl)benzene, 1-methyl-2-(prop-2-en-1-yl)benzene, 3-(2-methylphenyl)-1-propene, O-ALLYLTOLUENE, 2-Allyl-1-methylbenzene, MFCD00060911, allyltoluene, 2-(Allyl)toluene, NSC73972, NCIOpen2_000384, DTXSID4074697, 1-Allyl-2-methylbenzene, 97%, SVIHJJUMPAUQNO-UHFFFAOYSA-N, NSC 73972, NSC-73972, AKOS016013575, AS-62580, CS-0198962, D97323, EN300-698337, 624-280-4 |
|---|---|
| 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=CCcccccc6C |
| 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 | 105.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methyl-2-prop-2-enylbenzene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | SVIHJJUMPAUQNO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 1-methyl-2-(2-propenyl)-benzene |
| Esol Class | Soluble |
| Functional Groups | C=CC |
| Compound Name | 1-Allyl-2-methylbenzene |
| 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 |
| Inchi | InChI=1S/C10H12/c1-3-6-10-8-5-4-7-9(10)2/h3-5,7-8H,1,6H2,2H3 |
| Smiles | CC1=CC=CC=C1CC=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 Murraya Koenigii (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279