2,2,6-Trimethyl-1,2,3,4-tetrahydronaphthalene
PubChem CID: 53249763
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 84607-57-8, 2,2,6-Trimethyl-1,2,3,4-tetrahydronaphthalene, DTXSID10693023, 3,3,7-trimethyl-2,4-dihydro-1H-naphthalene, 1,2,3,4-TETRAHYDRO-2,2,6-TRIMETHYL-NAPHTHALENE, DTXCID80643772, VTRHHONBTFDYOU-UHFFFAOYSA-N |
|---|---|
| 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 | Himachalane sesquiterpenoids |
| Deep Smiles | Ccccccc6)CCCC6)C)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Tetralins |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 180.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,3,7-trimethyl-2,4-dihydro-1H-naphthalene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H18 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCCC2 |
| Inchi Key | VTRHHONBTFDYOU-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | β-ionene |
| Esol Class | Soluble |
| Compound Name | 2,2,6-Trimethyl-1,2,3,4-tetrahydronaphthalene |
| Exact Mass | 174.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 174.141 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 174.28 |
| 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/C13H18/c1-10-4-5-12-9-13(2,3)7-6-11(12)8-10/h4-5,8H,6-7,9H2,1-3H3 |
| Smiles | CC1=CC2=C(CC(CC2)(C)C)C=C1 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Agrimonia Eupatoria (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643733 - 2. Outgoing r'ship
FOUND_INto/from Citrus Medica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1467797 - 3. Outgoing r'ship
FOUND_INto/from Pachira Aquatica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1571950 - 4. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Reference:ISBN:9788172362461