1H-Inden-1-one, 7-(1,1-dimethylethyl)-2,3-dihydro-3,3-dimethyl-
PubChem CID: 608370
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| Compound Synonyms | 1H-Inden-1-one, 7-(1,1-dimethylethyl)-2,3-dihydro-3,3-dimethyl-, 7-t-Butyl-3,3-dimethyl-1-indanone, 56298-78-3, DTXSID40345967, GCHHIKFGXIVDIF-UHFFFAOYSA-N, 7-tert-Butyl-3,3-dimethyl-1-indanone, 7-tert-Butyl-3,3-dimethyl-indan-1-one, 7-tert-Butyl-3,3-dimethyl-1-indanone #, Q63393141 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC12 |
| Deep Smiles | O=CCCcc5cccc6)))CC)C)C)))))C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Indanes |
| Scaffold Graph Node Level | OC1CCC2CCCCC12 |
| Classyfire Subclass | Indanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 295.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-tert-butyl-3,3-dimethyl-2H-inden-1-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O |
| Scaffold Graph Node Bond Level | O=C1CCc2ccccc21 |
| Inchi Key | GCHHIKFGXIVDIF-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 7-t-butyl-3,3-dimethyl-1-indanone |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O |
| Compound Name | 1H-Inden-1-one, 7-(1,1-dimethylethyl)-2,3-dihydro-3,3-dimethyl- |
| Exact Mass | 216.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 216.32 |
| 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/C15H20O/c1-14(2,3)10-7-6-8-11-13(10)12(16)9-15(11,4)5/h6-8H,9H2,1-5H3 |
| Smiles | CC1(CC(=O)C2=C1C=CC=C2C(C)(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Rungia Pectinata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1197800