Benzene, 1-ethyl-4-(1-methylethyl)-
PubChem CID: 20197
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| Compound Synonyms | 4218-48-8, 1-ethyl-4-iso-propylbenzene, 1-Ethyl-4-isopropylbenzene, Benzene, 1-ethyl-4-(1-methylethyl)-, p-Ethylcumene, 1-ethyl-4-propan-2-ylbenzene, Cumene, p-ethyl-, MFCD00061006, 1-Ethyl-4-(prop-2-yl)benzene, DTXSID00195001, GUUDUUDWUWUTPD-UHFFFAOYSA-N, 1-ethyl-4-(1-methyl-ethyl)-benzene, AKOS006272666, E1406 |
|---|---|
| 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 | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 96.6 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-ethyl-4-propan-2-ylbenzene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H16 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | GUUDUUDWUWUTPD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | p-ethylcumene |
| Esol Class | Soluble |
| Compound Name | Benzene, 1-ethyl-4-(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/c1-4-10-5-7-11(8-6-10)9(2)3/h5-9H,4H2,1-3H3 |
| Smiles | CCC1=CC=C(C=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 Artemisia Annua (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697903 - 2. Outgoing r'ship
FOUND_INto/from Homalomena Aromatica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730030409