1,1,2-Trimethyl-1,2-dihydronaphthalene
PubChem CID: 71407484
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| Compound Synonyms | 1,1,2-Trimethyl-1,2-dihydronaphthalene, 80793-13-1, DTXSID10828050, trimethyldihydronaphthalene, DTXCID00778792, LNTKBBRCAIFQLG-UHFFFAOYSA-N, Naphthalene, 1,2-dihydro-1,1,2-trimethyl |
|---|---|
| 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 |
| Deep Smiles | CCC=CccC6C)C))cccc6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 212.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,1,2-trimethyl-2H-naphthalene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H16 |
| Scaffold Graph Node Bond Level | C1=Cc2ccccc2CC1 |
| Inchi Key | LNTKBBRCAIFQLG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | trimehyldihydronaphthalene, trimethyl dihydronaphthalene, trimethyldihydronaphthalene * |
| Esol Class | Soluble |
| Functional Groups | cC=CC |
| Compound Name | 1,1,2-Trimethyl-1,2-dihydronaphthalene |
| Exact Mass | 172.125 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.125 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 172.27 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H16/c1-10-8-9-11-6-4-5-7-12(11)13(10,2)3/h4-10H,1-3H3 |
| Smiles | CC1C=CC2=CC=CC=C2C1(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Bergenia Purpurascens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1689 - 2. Outgoing r'ship
FOUND_INto/from Bergenia Stracheyi (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1689 - 3. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Reference:https://doi.org/10.1002/1099-1026(200009/10)15:5<329::aid-ffj920>3.0.co;2-o