3,3,5-Trimethylcyclohexanone
PubChem CID: 13398
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| Compound Synonyms | 3,3,5-TRIMETHYLCYCLOHEXANONE, 873-94-9, 3,3,5-Trimethylcyclohexan-1-one, Dihydroisophorone, Cyclohexanone, 3,3,5-trimethyl-, EINECS 212-855-9, UNII-QXG9U7N202, QXG9U7N202, DTXSID5044996, AI3-33978, MFCD00019466, DTXCID3024996, (+/-)-DIHYDROISOPHORONE, EC 212-855-9, J68.885A, 3,3,5-TRIMETHYL-1-CYCLOHEXANONE, (+/-)-3,3,5-TRIMETHYLCYCLOHEXANONE, Dihydro-isophorone, 3,5,5-trimethyl cyclohexanone, 3,5,5-Trimethylcyclohexanone, 3,3,5-Trimethyl cyclohexanone, (+/-)-Dihydroisophorone, 3,3,5-Trimethyl-1-cyclohexanone, Dihydroisophorone, SCHEMBL24862, 3,3,5Trimethylcyclohexan1one, 3.3.5-Trimethyl cyclohexanone, Cyclohexanone, 3,3,5trimethyl, CHEMBL3186483, cyclohexanone, 3,3,5-trimethyl, 3,3,5-trimethyl-cyclohexan-1-one, AAA87394, IBA49682, Tox21_301727, BBL011400, STL146504, 3,3,5-Trimethylcyclohexanone, 98%, AKOS000119271, AKOS016844138, AT10301, PB43658, NCGC00256179-01, CAS-873-94-9, SY051924, VS-02938, DB-056998, NS00008433, T0602, EN300-19037, Q27287551, F0001-2174, Z104472308 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Deep Smiles | CCCC=O)CCC6)C)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 147.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,3,5-trimethylcyclohexan-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16O |
| Scaffold Graph Node Bond Level | O=C1CCCCC1 |
| Inchi Key | POSWICCRDBKBMH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 3,3,5-trimethyl-cyclohexanone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 3,3,5-Trimethylcyclohexanone |
| Exact Mass | 140.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 140.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 140.22 |
| Gi Absorption | True |
| 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/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h7H,4-6H2,1-3H3 |
| Smiles | CC1CC(=O)CC(C1)(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 Santolina Chamaecyparissus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697907