2-Cyclohexen-1-one, 3,5,5-trimethyl-4-methylene-
PubChem CID: 641351
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| Compound Synonyms | 4-Methyleneisophorone, 2-cyclohexen-1-one, 3,5,5-trimethyl-4-methylene-, Methyleneisophorone, D5MU2X8KSH, 20548-00-9, UNII-D5MU2X8KSH, Isophorone-4-methylene, 3,5,5-trimethyl-4-methylenecyclohex-2-en-1-one, 4-Methylene-3,5,5-trimethyl-2-cyclohexen-1-one, 3,5,5-Trimethyl-4-methylene-1-cyclohexanon-2-ene, DTXSID10348889, 3,5,5-trimethyl-4-methylidenecyclohex-2-en-1-one, 3,5,5-Trimethyl-4-methylenecyclohex-2-enone, 4-methylene-3,5,5-trimethylcyclohex-2-enone, SCHEMBL11607730, DTXCID90299961, Q67879615 |
|---|---|
| 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 | CC1CCC(C)CC1 |
| Np Classifier Class | Apocarotenoids(ε-), Megastigmanes |
| Deep Smiles | O=CC=CC)C=C)CC6)C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | CC1CCC(O)CC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 244.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5,5-trimethyl-4-methylidenecyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O |
| Scaffold Graph Node Bond Level | C=C1C=CC(=O)CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MCGQFKNFKWPWAA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -2.408 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.242 |
| Synonyms | 4-methylene isophorone |
| Esol Class | Very soluble |
| Functional Groups | C=C1CCC(=O)C=C1C |
| Compound Name | 2-Cyclohexen-1-one, 3,5,5-trimethyl-4-methylene- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 150.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 150.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 150.22 |
| 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 |
| Esol | -1.8612701999999999 |
| Inchi | InChI=1S/C10H14O/c1-7-5-9(11)6-10(3,4)8(7)2/h5H,2,6H2,1,3-4H3 |
| Smiles | CC1=CC(=O)CC(C1=C)(C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Akebia Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Tilia Cordata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1359681