beta-Ionyl acetate, (E)-
PubChem CID: 5797328
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| Compound Synonyms | beta-Ionyl acetate, 53319-91-8, FEMA no. 3844, Ionyl acetate, beta-, (E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-Buten-2-ol Acetate, 7416U6WD2T, beta-Ionyl acetate, (E)-, [(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] acetate, (+/-)-beta-ionyl acetate, (E)-, beta-Ionyl acetate, (E)-(+/-)-, UNII-7416U6WD2T, IONYL ACETATE, .BETA.-, 3-Buten-2-ol, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, 2-acetate, (3E)-, .BETA.-IONYL ACETATE, (E)-, .BETA.-LONYL ACETATE, (E)-, (+/-)-.BETA.-LONYL ACETATE, (E)-, .BETA.-LONYL ACETATE, (E)-(+/-)-, 3-Buten-2-ol, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, acetate, (E)-, EINECS 244-736-2, .beta.-Ionyl acetate, b-Ionyl acetate, .beta. Ionyl acetate, (E)-beta-ionyl acetate, SCHEMBL3503720, (3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-yl acetate, FEMA 3844, CHEBI:169755, BETA-LONYL ACETATE, (E)-, .BETA.-LONYL ACETATE [FHFI], (3E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-Buten-2-ol 2-Acetate, (+/-)-BETA-LONYL ACETATE, (E)-, BETA-LONYL ACETATE, (E)-(+/-)-, DB-257912, Q27266220, 3-Buten-2-ol 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)acetate, (E)-4-(2,6,6-trimethylcyclohex-1-enyl)but-3-en-2-yl acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Megastigmanes |
| Deep Smiles | CC=O)OC/C=C/C=CC)CCCC6C)C)))))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Description | Flavouring agent |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 348.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] acetate |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24O2 |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | WODKSVNXBYBTQC-CMDGGOBGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | b-Ionyl acetate, FEMA 3844, b-Ionyl acetic acid, beta-Ionyl acetic acid, Β-ionyl acetate, Β-ionyl acetic acid, (3E)-4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-yl acetic acid, b-ionol acetate |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C(C)=C(C)C, COC(C)=O |
| Compound Name | beta-Ionyl acetate, (E)- |
| Kingdom | Organic compounds |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O2/c1-11-7-6-10-15(4,5)14(11)9-8-12(2)17-13(3)16/h8-9,12H,6-7,10H2,1-5H3/b9-8+ |
| Smiles | CC1=C(C(CCC1)(C)C)/C=C/C(C)OC(=O)C |
| 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 Arachis Hypogaea (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.961039