alpha-Irone
PubChem CID: 5371002
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| Compound Synonyms | alpha-Irone, Irone, Methyl alpha-ionone, 79-69-6, 6-Methyl-alpha-ionone, 4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one, alpha-Iron, 6-Methyl ionone, 4-(2,5,6,6-Tetramethylcyclohex-2-enyl)but-3-en-2-one, 4-(2,5,6,6-Tetramethyl-2-cyclo-hexen-1-yl)-3-buten-2-one, 4-(2,5,6,6-Tetramethyl-2-cyclohexen-1-yl)-3-buten-2-one, CHEBI:10284, alpha-Ionone, methyl-, (3E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one, Irone, alpha-, , A-irone, 3-Buten-2-one, 4-(2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-, FEMA No. 2597, Cyclocitrylidenebutanone, alpha-, alpha-Inone, methyl-, EINECS 201-219-6, DTXSID4047042, BRN 1343498, UNII-O3M0L879K6, alpha-Inone, methyl- (6CI), AI3-36190, Cyclocitrylidenemethyl ethyl ketone, alpha-, alpha -irone, 2,6-cis-(2(1),2(2))-alpha-Ionone, cis-, Irone .alpha. b, Methyl-alpha-inone, alpha -methyl-ionone, Methyl-alpha -ionone, 6-Methyl-alpha -ionone, alpha 6-Methyl--Ionone, Ionone 6-Methyl, alpha, alpha-Cyclocitrylidenebutanone, SCHEMBL158416, CHEMBL3183603, DTXCID10196549, O3M0L879K6, Tox21_302306, AKOS040759698, alpha-Cyclocitrylidenemethyl ethyl ketone, CAS-79-69-6, NCGC00256241-01, CS-0672086, cis-2,6-cis-(2(1),2(2))-alpha-Ionone, G90017, Q27108610, (E)-4-(2,5,6,6-tetramethylcyclohex-2-enyl)but-3-en-2-one, 4-(2,5,6,6-Tetramethyl-2-cyclohexen-1-yl)-3-buten-2-one, 9CI, (3E)-4-(2,5,6,6-Tetramethyl-2-cyclohexen-1-yl)-3-buten-2-one # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Apocarotenoids(ε-), Megastigmanes |
| Deep Smiles | CC=O)/C=C/CC=CCCC6C)C))C))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Description | Flavouring ingredient |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 307.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q16236 |
| Iupac Name | (E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H22O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JZQOJFLIJNRDHK-CMDGGOBGSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6428571428571429 |
| Logs | -4.209 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 3.431 |
| Synonyms | &alpha, -Ionone, 6-methyl-, &alpha, -irone, &alpha, -methyl-ionone, 2,6-cis-(2(1),2(2))-alpha-Ionone, cis-, 3-Buten-2-one, 4-(2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-, 4-(2,5,6,6-Tetramethyl-2-cyclo-hexen-1-yl)-3-buten-2-one, 4-(2,5,6,6-Tetramethyl-2-cyclohexen-1-yl)-3-buten-2-one, 4-(2,5,6,6-Tetramethyl-2-cyclohexen-1-yl)-3-buten-2-one, 9CI, 4-(2,5,6,6-Tetramethylcyclohex-2-enyl)but-3-en-2-one, 6-Methyl ionone, 6-Methyl-&alpha, -ionone, 6-Methyl-alpha -ionone, 6-Methyl-alpha-ionone, alpha -Irone, alpha -Methyl-ionone, alpha 6-Methyl--ionone, alpha-Cyclocitrylidenebutanone, alpha-Cyclocitrylidenemethyl ethyl ketone, Alpha-inone, methyl-, alpha-Inone, methyl- (6CI), Alpha-ionone, methyl-, Alpha-iron, Alpha-irone, cis-2,6-cis-(2(1),2(2))-alpha-Ionone, Cyclocitrylidenebutanone, alpha-, Cyclocitrylidenemethyl ethyl ketone, alpha-, FEMA 2597, Ionone 6-Methyl, &alpha, , Ionone 6-methyl, alpha, Irone, Irone, alpha-, Methyl alpha-ionone, Methyl-&alpha, -ionone, Methyl-alpha -ionone, Methyl-alpha-inone, Methyl-alpha-ionone, alpha-Iron, 6-Methyl-a-ionone, 6-Methyl-α-ionone, a-Iron, Α-iron, Methyl a-ionone, Methyl α-ionone, Methyl-a-ionone, Methyl-α-ionone, a-Irone, Α-irone, 4-(2,5,6,6-Tetramethyl-2-cyclohexen-1-yl)-3-buten-2-one, 9ci, alpha-Inone, methyl- (6ci), 6-methyl-α-ionone, 6-methyl--ionone |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C(C)=O, CC=C(C)C |
| Compound Name | alpha-Irone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 206.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 206.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.0095397999999998 |
| Inchi | InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+ |
| Smiles | CC1CC=C(C(C1(C)C)/C=C/C(=O)C)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 Iris Germanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643545 - 3. Outgoing r'ship
FOUND_INto/from Trifolium Pratense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all