2,3-Naphthalenedione, 1,4-dihydro-1,1,4,4-tetramethyl-
PubChem CID: 589501
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| Compound Synonyms | 2,3-Naphthalenedione, 1,4-dihydro-1,1,4,4-tetramethyl-, 17471-49-7, 1,1,4,4-tetramethylnaphthalene-2,3-dione, DTXSID20343401, 1,1,4,4-Tetramethyl-2,3-tetralindione, SCHEMBL10758620, DTXCID40294481, MJHPJDOKQOLLMJ-UHFFFAOYSA-N, 1,1,4,4-tetramethyltetralin-2,3-dione, 1,4-Dihydro-1,1,4,4-tetramethyl-2,3-naphthalenedione, 1,1,4,4-Tetramethyl-1,4-dihydro-2,3-naphthalenedione # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2CC1C |
| Np Classifier Class | Podocarpane diterpenoids, Simple cyclic polyketides |
| Deep Smiles | O=CC=O)CC)C)ccC6C)C))cccc6 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Tetralins |
| Scaffold Graph Node Level | OC1CC2CCCCC2CC1O |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 305.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,1,4,4-tetramethylnaphthalene-2,3-dione |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H16O2 |
| Scaffold Graph Node Bond Level | O=C1Cc2ccccc2CC1=O |
| Inchi Key | MJHPJDOKQOLLMJ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | (1,1,4,4-tetramethyl-2,3-tetralindione) |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C(C)=O |
| Compound Name | 2,3-Naphthalenedione, 1,4-dihydro-1,1,4,4-tetramethyl- |
| Exact Mass | 216.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 216.27 |
| Gi Absorption | True |
| 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/C14H16O2/c1-13(2)9-7-5-6-8-10(9)14(3,4)12(16)11(13)15/h5-8H,1-4H3 |
| Smiles | CC1(C2=CC=CC=C2C(C(=O)C1=O)(C)C)C |
| Np Classifier Biosynthetic Pathway | Polyketides, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Cyclic polyketides, Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Caesia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.884781