5-ISOPROPENYL-2-METHYL-2-VINYLTETRAHYDROFURAN
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 5-ISOPROPENYL-2-METHYL-2-VINYLTETRAHYDROFURAN |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 13679-86-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61665 |
| IUPAC Name | 2-ethenyl-2-methyl-5-prop-1-en-2-yloxolane |
| InChI | InChI=1S/C10H16O/c1-5-10(4)7-6-9(11-10)8(2)3/h5,9H,1-2,6-7H2,3-4H3 |
| InChI Key | XIGFNCYVSHOLIF-UHFFFAOYSA-N |
| Canonical SMILES | CC(=C)C1CCC(O1)(C)C=C |
| Molecular Formula | C10H16O |
| Wikipedia | cis-5-isopropenyl-2-methyl-2-vinyltetrahydrofuran |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 152.237 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 183.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w I A A A A A A A A A A A A A A A A A A A A S A A A A A A A A A A A A A A A A A A A A A A G g A A A A A A D F S g g A I C A A A A B A C A A i B C A A A A A A A g A A A I A A A A A A g A B A I A I Q A C A A A E g A A A I A G A w E A M A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 9.2 |
| Monoisotopic Mass | 152.12 |
| Exact Mass | 152.12 |
| XLogP3 | None |
| XLogP3-AA | 2.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9859 |
| Human Intestinal Absorption | HIA+ | 0.9905 |
| Caco-2 Permeability | Caco2+ | 0.6647 |
| P-glycoprotein Substrate | Non-substrate | 0.5909 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6065 |
| Non-inhibitor | 0.8760 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7983 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5115 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8704 |
| CYP450 2D6 Substrate | Non-substrate | 0.8588 |
| CYP450 3A4 Substrate | Substrate | 0.5245 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5755 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8094 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9329 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5943 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8592 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6825 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8653 |
| Non-inhibitor | 0.9110 | |
| AMES Toxicity | Non AMES toxic | 0.9680 |
| Carcinogens | Non-carcinogens | 0.7322 |
| Fish Toxicity | Low FHMT | 0.5764 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9723 |
| Honey Bee Toxicity | High HBT | 0.8221 |
| Biodegradation | Ready biodegradable | 0.7148 |
| Acute Oral Toxicity | III | 0.8223 |
| Carcinogenicity (Three-class) | Warning | 0.4591 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5794 | LogS |
| Caco-2 Permeability | 1.4795 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7786 | LD50, mol/kg |
| Fish Toxicity | 1.4399 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.1410 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Tetrahydrofurans |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Tetrahydrofurans |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Tetrahydrofuran - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. |
From ClassyFire