gamma-Irone, cis-(-)-
PubChem CID: 11367750
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (-)-cis-gamma-irone, 3E1993GY4L, gamma-Irone, cis-(-)-, UNII-3E1993GY4L, 3-Buten-2-one, 4-((1R,3S)-2,2,3-trimethyl-6-methylenecyclohexyl)-, (3E)-, 89888-04-0, (-)-CIS-.GAMMA.-IRONE, .GAMMA.-IRONE, CIS-(-)-, 3-Buten-2-one, 4-(2,2,3-trimethyl-6-methylenecyclohexyl)-, (1R-(1alpha(E),3alpha))-, 3-BUTEN-2-ONE, 4-(2,2,3-TRIMETHYL-6-METHYLENECYCLOHEXYL)-, (1R-(1.ALPHA.(E),3.ALPHA.))-, cis-(-)-gamma-Irone, Q27257092 |
|---|---|
| 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 | CC1CCCCC1 |
| Np Classifier Class | Megastigmanes |
| Deep Smiles | CC=O)/C=C/[C@@H]C=C)CC[C@@H]C6C)C))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 296.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E)-4-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]but-3-en-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H22O |
| Scaffold Graph Node Bond Level | C=C1CCCCC1 |
| Inchi Key | MVPDTCQYNRKWJA-MDQMCFMNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | gamma-irone |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(=O)/C=C/C |
| Compound Name | gamma-Irone, cis-(-)- |
| 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 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h8-9,11,13H,1,6-7H2,2-5H3/b9-8+/t11-,13+/m0/s1 |
| Smiles | C[C@H]1CCC(=C)[C@H](C1(C)C)/C=C/C(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Iris Germanica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/22388969