3-Buten-2-one, 4-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-
PubChem CID: 5352711
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| Compound Synonyms | 1203-08-3, Dehydro-beta-ionone, 4-(2,6,6-Trimethylcyclohexa-1,3-dienyl)but-3-en-2-one, 3,4-dehydro-beta-ionone, (E)-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one, 3-Buten-2-one, 4-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-, (3E)-4-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-3-buten-2-one, 14398-35-7, beta-Ionone, dehydro-, Dehydro-.beta.-ionone, 3,4-Dehydro-.beta.-ionone, 3QF34T7DB3, SCHEMBL4202838, 4-(2,6,6-TRIMETHYLCYCLOHEXA-1,3-DIEN-1-YL)BUT-3-EN-2-ONE, 4-(2,6,6-Trimethyl-1,3-cyclohexadienyl)but-3-en-2-one, DTXSID60880769, CHEBI:168826, NS00095825, 4-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-3-buten-2-one #, 4-(2,6,6-TRIMETHYL-1,3-CYCLOHEXADIEN-1-YL)-3-BUTEN-2-ONE |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 327.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 2.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C13H18O |
| Prediction Swissadme | 0.0 |
| Inchi Key | UWWCASOGCPOGJP-BQYQJAHWSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -3.422 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.777 |
| Synonyms | Dehydro-b-ionone, Dehydro-β-ionone |
| Compound Name | 3-Buten-2-one, 4-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 190.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 190.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Esol | -2.5383732 |
| Inchi | InChI=1S/C13H18O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-8H,9H2,1-4H3/b8-7+ |
| Smiles | CC1=C(C(CC=C1)(C)C)/C=C/C(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients