Phorone
PubChem CID: 10438
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| Compound Synonyms | 2,6-Dimethyl-2,5-heptadien-4-one, 504-20-1, PHORONE, 2,6-Dimethylhepta-2,5-dien-4-one, Diisopropylidene acetone, Foron, Diisobutenyl ketone, 2,5-Heptadien-4-one, 2,6-dimethyl-, Phoron, Phoron [German], s-Diisopropylidene acetone, diisopropylideneacetone, sym-Diisopropylidene acetone, NSC 38718, 2,6-dimethyl-hepta-2,5-dien-4-one, CCRIS 4350, EINECS 207-986-3, 8F20OEI0MV, 2,6-Dimethyl-2,5-heptadiene-4-one, BRN 1699751, DTXSID1021584, CHEBI:35572, AI3-00047, PHORONE [MI], MFCD00008901, NSC-38718, DTXCID101584, 4-01-00-03564 (Beilstein Handbook Reference), 2,5-heptadien-4-one, WLN: 1Y1&U1V1UY1&1, UNII-8F20OEI0MV, Diisobutenylketone, symDiisopropylidene acetone, 2,6Dimethyl2,5heptadien4one, 2,6Dimethylhepta2,5dien4one, SCHEMBL157728, CHEMBL2766015, 2,5Heptadien4one, 2,6dimethyl, NSC38718, Tox21_201097, BBL100361, NSC403517, STL554155, AKOS015841777, CS-W018571, FD33562, GS-4453, NSC-403517, NCGC00248921-01, NCGC00258649-01, 2 pound not6-dimethyl-5-heptadien-4-one, CAS-504-20-1, SY026937, DB-116500, 2,6-Dimethyl-2,5-heptadien-4-one, 95%, NS00022246, 2,6-DIMETHYL-2,5-HEPTADIEEN-4-ONE, EN300-125149, F12420, Q612199, InChI=1/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H, 2,6-Dimethylhepta-2,5-dien-4-one, Phorone, 2,6-Dimethyl-2,5-heptadien-4-one, 207-986-3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | O=CC=CC)C)))C=CC)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 157.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6-dimethylhepta-2,5-dien-4-one |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.8 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H14O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MTZWHHIREPJPTG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4444444444444444 |
| Logs | -2.333 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.457 |
| Synonyms | Diisobutenyl ketone, Diisopropylidene acetone, S-Diisopropylidene acetone, Sym-diisopropylidene acetone, Diisopropylideneacetone, Phorone, 2,6-dimethyl-2,5-heptadien-4-one, phorone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC(=O)C=C(C)C |
| Compound Name | Phorone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 138.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 138.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 138.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.3541019999999997 |
| Inchi | InChI=1S/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H3 |
| Smiles | CC(=CC(=O)C=C(C)C)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Enones |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Nepeta Cataria (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701032 - 3. Outgoing r'ship
FOUND_INto/from Nepeta Nuda (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1407678