2,4,4-Trimethyl-3-(3-oxo-1-butenyl)cyclohex-2-en-1-one
PubChem CID: 5363876
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| Compound Synonyms | 4-Oxo-beta-ionone, 29790-29-2, 4-Oxo-b-ionone, (E)-2,4,4-Trimethyl-3-(3-oxo-1-butenyl)cyclohex-2-en-1-one, 2,4,4-Trimethyl-3-(3-oxo-1-butenyl)cyclohex-2-en-1-one, 27185-77-9, 2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one, EINECS 248-307-0, 3-Oxo-b-ionone, EINECS 249-851-1, 3-Oxo-.beta.-ionone, 3-Keto-.beta.-ionone, (E)-3-oxo-beta-ionone, SCHEMBL8390312, CHEBI:211741, 2-Cyclohexen-1-one, 2,4,4-trimethyl-3-(3-oxo-1-butenyl)-, DTXSID701017762, NS00085207, Q67879619, 2,4,4-Trimethyl-3-(3-oxo-1-butenyl)-2-cyclohexen-1-one, (E)-2,4,4-Trimethyl-3-(3-oxobut-1-en-1-yl)cyclohex-2-en-1-one, 2,4,4-Trimethyl-3-[(1E)-3-oxo-1-butenyl]-2-cyclohexen-1-one, 2,4,4-trimethyl-3-[(E)-3-oxo-but-1-enyl]-cyclohex-2-en-1-one, 2-Cyclohexen-1-one, 2,4,4-trimethyl-3-(3-oxo-1-buten-1-yl)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | Apocarotenoids (β-) |
| Deep Smiles | CC=O)/C=C/C=CC)C=O)CCC6C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Description | Flavouring compound [Flavornet] |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 357.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H18O2 |
| Scaffold Graph Node Bond Level | O=C1C=CCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OBHGOXFSRVNKBS-AATRIKPKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5384615384615384 |
| Logs | -2.763 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.335 |
| Synonyms | 4-oxo-b-Ionone, 4-oxo-Β-ionone, (e)-3-oxo-b-Ionone, (e)-3-oxo-Β-ionone, 4-oxo-β-ionone |
| Esol Class | Soluble |
| Functional Groups | CC(=O)/C=C/C(C)=C(C)C(C)=O |
| Compound Name | 2,4,4-Trimethyl-3-(3-oxo-1-butenyl)cyclohex-2-en-1-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 206.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 206.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.1209669999999994 |
| Inchi | InChI=1S/C13H18O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6H,7-8H2,1-4H3/b6-5+ |
| Smiles | CC1=C(C(CCC1=O)(C)C)/C=C/C(=O)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Clinopodium Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700100 - 3. Outgoing r'ship
FOUND_INto/from Osmanthus Fragrans (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1989.9697802