Benzene, (2-methyl-2-propenyl)-
PubChem CID: 18687
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| Compound Synonyms | 2-Methyl-3-phenyl-1-propene, 3290-53-7, Methallylbenzene, 2-methylprop-2-enylbenzene, Benzene, (2-methyl-2-propenyl)-, (2-Methylallyl)benzene, (2-methylprop-2-en-1-yl)benzene, Benzene, (2-methylallyl)-, (2-METHYL-2-PROPENYL)BENZENE, DTXSID00186555, MFCD00039815, (2-methylallyl)-benzene, .beta.-Methylallylbenzene, 2-Methyl-3-phenylpropene, 3-Phenyl-2-methylpropene, Benzene, (2methyl2propenyl), 1-Propene, 2-(phenylmethyl)-, DTXCID40109046, (2-Methyl-2-propenyl)benzene #, 1-Propene, 2-methyl-3-phenyl-, AKOS015917519, (2-Methyl-2-propenyl)benzene, AldrichCPR, DB-048296, CS-0451102, F84180, YGS |
|---|---|
| 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 | CC=C)Ccccccc6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenylpropanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 107.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylprop-2-enylbenzene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | MXTNFIYGTWARIN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2-methyl-2-propenylbenzene |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C |
| Compound Name | Benzene, (2-methyl-2-propenyl)- |
| 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/c1-9(2)8-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3 |
| Smiles | CC(=C)CC1=CC=CC=C1 |
| 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 Artemisia Judaica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1990.9697881