3-Pinanone
PubChem CID: 11038
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| Compound Synonyms | 3-Pinanone, 2,6,6-Trimethylbicyclo[3.1.1]heptan-3-one, (E)-Pinocamphone, 15358-88-0, (1alpha,2beta,5alpha)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one, Bicyclo[3.1.1]heptan-3-one, 2,6,6-trimethyl-, Bicyclo[3.1.1]heptan-3-one, 2,6,6-trimethyl-, (1.alpha.,2.alpha.,5.alpha.)-, Bicyclo(3.1.1)heptan-3-one, 2,6,6-trimethyl-, 1S,2R,5R-3-Pinanone, D-Pinocamphone, 2,6,6-trimethylnorpinan-3-one, pinan-3-one, Pinocamphone, trans, SCHEMBL7839978, DTXSID60862166, CHEBI:171963, AAA47362, MFCD31630144, SY224505, NS00084069, NS00084366, NS00085303, 2,7,7-trimethyl-bicyclo[3.1.1]heptan-3-one, Bicyclo3.1.1heptan-3-one, 2,6,6-trimethyl-, 2,6,6-Trimethylbicyclo[3.1.1]heptan-3-one, 9CI, Q67865674, 2,6,6-Trimethylbicyclo[3.1.1]heptan-3-one, (1.alpha.,2.alpha.,5.alpha.)- |
|---|---|
| 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 | CC1CC2CC(C1)C2 |
| Np Classifier Class | Pinane monoterpenoids |
| Deep Smiles | O=CCCCCC6C))C4C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Description | It is used as a food additive |
| Scaffold Graph Node Level | OC1CC2CC(C1)C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 205.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6,6-trimethylbicyclo[3.1.1]heptan-3-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | O=C1CC2CC(C1)C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MQPHVIPKLRXGDJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9 |
| Logs | -2.967 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.257 |
| Synonyms | 2,6,6-Trimethylbicyclo[3.1.1]heptan-3-one, 9CI, 2,6,6-trimethylbicyclo[3.1.1]Heptan-3-one, 9ci, Pinocamphone, (1alpha,2beta,5alpha)-isomer, Pinocamphone, (1S-(1alpha,2beta,5alpha))-isomer, Pinocamphone, e-pinocamphone, pinocamphone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 3-Pinanone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 152.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 152.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.2139694 |
| Inchi | InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3 |
| Smiles | CC1C2CC(C2(C)C)CC1=O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Bicyclic monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
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