1,6,7-Trimethylnaphthalene
PubChem CID: 16732
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| Compound Synonyms | 1,6,7-TRIMETHYLNAPHTHALENE, 2245-38-7, 2,3,5-Trimethylnaphthalene, Naphthalene, 1,6,7-trimethyl-, Naphthalene, 2,3,5-trimethyl-, UNII-4WC055TBJ9, 4WC055TBJ9, EINECS 218-833-5, NSC 89511, NSC-89511, AI3-28792, DTXSID7062291, 2,3,5-Trimethylnaphthalene 10 microg/mL in Cyclohexane, NSC89511, MFCD00044834, 2,5-Trimethylnaphthalene, Naphthalene,3,5-trimethyl-, Naphthalene,6,7-trimethyl-, DTXCID1036703, CHEBI:89809, AKOS006228565, Naphthalene, 1,6,7-trimethyl-(8CI), AS-58800, DB-045926, CS-0320661, NS00027190, T0772, Naphthalene, 1,6,7-trimethyl-(8CI)(9CI), D78423, Q27161997, 218-833-5 |
|---|---|
| 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 | Ccccccc6C)))cccc6C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 173.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,6,7-trimethylnaphthalene |
| Prediction Hob | 0.0 |
| Class | Naphthalenes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.8 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H14 |
| Scaffold Graph Node Bond Level | c1ccc2ccccc2c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JBXULKRNHAQMAS-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2307692307692307 |
| Logs | -5.637 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 4.068 |
| Synonyms | 2,3,5-trimethyl-naphthalene, 2,3,5-trimethylnaphthalene |
| Esol Class | Moderately soluble |
| Compound Name | 1,6,7-Trimethylnaphthalene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.488811769230769 |
| Inchi | InChI=1S/C13H14/c1-9-5-4-6-12-7-10(2)11(3)8-13(9)12/h4-8H,1-3H3 |
| Smiles | CC1=C2C=C(C(=CC2=CC=C1)C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279