alpha-Ionene
PubChem CID: 68057
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| Compound Synonyms | 1,1,6-Trimethyltetralin, 475-03-6, Ionene, alpha-Ionene, .alpha.-Ionene, 1,1,6-Trimethyl-1,2,3,4-tetrahydronaphthalene, 1,1,6-Trimethyltetraline, Naphthalene, 1,2,3,4-tetrahydro-1,1,6-trimethyl-, 4,4,7-trimethyl-2,3-dihydro-1H-naphthalene, 1,2,3,4-Tetrahydro-1,1,6-trimethylnaphthalene, UNII-B2ZN1K7W3Q, B2ZN1K7W3Q, EINECS 207-490-7, .ALPHA.-IONENE [FHFI], DTXSID0052120, FEMA NO. 4264, CHEBI:87604, Naphthalene, 1,2,3,4-tetrahydro-1,6,6-trimethyl-, 1,1,6-trimethyl-1,2,3,4-tetrahydro-naphthalene, 1,2,3,4-Tetrahydro-1,1,6-trimethyl-naphthalene, a-Ionene, NAPHTHALENE,1,2,3,4-TETRAHYDRO-1,1,6-TRIMETHYL-, DTXCID8030689, AAA47503, MFCD00049170, AKOS006280707, CS-0265194, NS00022213, EN300-96891, H20117, Q27159767, ?-Ionene, 1,1,6-Trimethyl-1,2,3,4-tetrahydronaphthalene |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Himachalane sesquiterpenoids |
| Deep Smiles | Ccccccc6)CCCC6C)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Tetralins |
| Description | Alpha-ionene, also known as α-ionene, is a member of the class of compounds known as tetralins. Tetralins are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. Alpha-ionene can be found in carrot and wild carrot, which makes alpha-ionene a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 180.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,4,7-trimethyl-2,3-dihydro-1H-naphthalene |
| Prediction Hob | 1.0 |
| Class | Tetralins |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.5 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H18 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCCC2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LTMQZVLXCLQPCT-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5384615384615384 |
| Logs | -5.677 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.252 |
| Synonyms | &alpha, -ionene, 1,1,6-Trimethyl-1,2,3,4-tetrahydronaphthalene, 1,1,6-Trimethyltetralin, 1,1,6-Trimethyltetraline, 1,2,3,4-Tetrahydro-1,1,6-trimethyl naphthalene, 1,2,3,4-Tetrahydro-1,1,6-trimethylnaphthalene, Ionene, ionene (1,1,6-trimethyl-1,2,3,4-tetrahydronaphthalene), Naphthalene, 1,2,3,4-tetrahydro-1,1,6-trimethyl-, Naphthalene, 1,2,3,4-tetrahydro-1,6,6-trimethyl-, Naphthalene, tetrahydro-1,1,6-trimethyl-, a-Ionene, Α-ionene, 4,4,7-Trimethyl-2,3-dihydro-1H-naphthalene, 1,1,6-trimethyltetralin, ionene |
| Esol Class | Moderately soluble |
| Compound Name | alpha-Ionene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 174.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 174.141 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 174.28 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.122317861538461 |
| Inchi | InChI=1S/C13H18/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h6-7,9H,4-5,8H2,1-3H3 |
| Smiles | CC1=CC2=C(C=C1)C(CCC2)(C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Tetralins |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965 - 3. Outgoing r'ship
FOUND_INto/from Prunus Armeniaca (Plant) Rel Props:Reference:ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all