Benzene, 1-ethyl-3-(1-methylethyl)-
PubChem CID: 21030
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 4920-99-4, Cumene, m-ethyl-, m-Ethylcumene, 1-ethyl-3-iso-propylbenzene, Benzene, 1-ethyl-3-(1-methylethyl)-, 1-ethyl-3-propan-2-ylbenzene, 1-Ethyl-3-isopropylbenzene, 1-ethyl-3-i-propylbenzene, DTXSID0074712, GSLSBTNLESMZTN-UHFFFAOYSA-N, 1-ethyl-3-(1-methyl-ethyl)-benzene, AKOS006272664, NS00113983 |
|---|---|
| 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 | Menthane monoterpenoids |
| Deep Smiles | CCcccccc6)CC)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Cumenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 105.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-ethyl-3-propan-2-ylbenzene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H16 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | GSLSBTNLESMZTN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | m-ethyl cumene |
| Esol Class | Moderately soluble |
| Compound Name | Benzene, 1-ethyl-3-(1-methylethyl)- |
| 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 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H16/c1-4-10-6-5-7-11(8-10)9(2)3/h5-9H,4H2,1-3H3 |
| Smiles | CCC1=CC(=CC=C1)C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Pulegium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643750