Benzene, 1-methyl-4-(2-methylpropyl)-
PubChem CID: 21240
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| Compound Synonyms | 5161-04-6, Toluene, p-isobutyl-, Benzene, 1-methyl-4-(2-methylpropyl)-, 1-methyl-4-(2-methylpropyl)benzene, 1-METHYL-4-ISOBUTYLBENZENE, P-ISOBUTYLTOLUENE, para-methylisobutylbenzene, 1-Isobutyl-4-methylbenzene #, DTXSID50199559, AKOS006272115, 1-methyl-4-(2-methyl-propyl)-benzene |
|---|---|
| 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 | Bisabolane sesquiterpenoids |
| Deep Smiles | CCCcccccc6))C))))))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | 1-methyl-4-isobutylbenzene is a member of the class of compounds known as phenylpropanes. Phenylpropanes are organic compounds containing a phenylpropane moiety. 1-methyl-4-isobutylbenzene can be found in anise, which makes 1-methyl-4-isobutylbenzene a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenylpropanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 96.6 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methyl-4-(2-methylpropyl)benzene |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.9 |
| Superclass | Benzenoids |
| Subclass | Phenylpropanes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H16 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | VCGBZXLLPCGFQM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 1-methyl-4-isobutylbenzene |
| Esol Class | Soluble |
| Compound Name | Benzene, 1-methyl-4-(2-methylpropyl)- |
| Kingdom | Organic compounds |
| Exact Mass | 148.125 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 148.125 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 148.24 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H16/c1-9(2)8-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3 |
| Smiles | CC1=CC=C(C=C1)CC(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phenylpropanes |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Pimpinella Anisum (Plant) Rel Props:Source_db:fooddb_chem_all