2-Ethyl-3-methylnaphthalene
PubChem CID: 13070203
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| Compound Synonyms | 2-ethyl-3-methylnaphthalene, 31032-94-7, 2-ethyl-3-methyl-naphthalene, 2-Ethyl -3-methylnaphthalene, DB-313979, Q67879573 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Phenanthrenes |
| Deep Smiles | CCcccccccc6cc%10C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 161.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-ethyl-3-methylnaphthalene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H14 |
| Scaffold Graph Node Bond Level | c1ccc2ccccc2c1 |
| Inchi Key | OKUXCOASJUSADT-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2-ethyl-3-methylnaphthalene |
| Esol Class | Moderately soluble |
| Compound Name | 2-Ethyl-3-methylnaphthalene |
| Exact Mass | 170.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.11 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 170.25 |
| 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/C13H14/c1-3-11-9-13-7-5-4-6-12(13)8-10(11)2/h4-9H,3H2,1-2H3 |
| Smiles | CCC1=CC2=CC=CC=C2C=C1C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenanthrenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Dracunculus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700327