2-PENTYL-1-BUTEN-3-ONE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 2-PENTYL-1-BUTEN-3-ONE |
| Doc Type | NIL |
| CAS Reg.No.(or other ID) | 63759-55-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62218 |
| IUPAC Name | 3-methylideneoctan-2-one |
| InChI | InChI=1S/C9H16O/c1-4-5-6-7-8(2)9(3)10/h2,4-7H2,1,3H3 |
| InChI Key | VBZQKPYXKJXTHZ-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCC(=C)C(=O)C |
| Molecular Formula | C9H16O |
| Wikipedia | 2-pentyl-1-buten-3-one |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 140.226 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 5 |
| Complexity | 125.0 |
| 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 A 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 A S A g A A C A A A A A A C I A o B S A A A A A A A g A A A A A A E A A E g A A B I A A Q A A A A A A g A A A A I E I i I C 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 A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 140.12 |
| Exact Mass | 140.12 |
| XLogP3 | None |
| XLogP3-AA | 3.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| 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+ | 0.9670 |
| Human Intestinal Absorption | HIA+ | 0.9931 |
| Caco-2 Permeability | Caco2+ | 0.8070 |
| P-glycoprotein Substrate | Non-substrate | 0.5317 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5877 |
| Non-inhibitor | 0.6470 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8563 |
| Distribution | ||
| Subcellular localization | Nucleus | 0.2774 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8833 |
| CYP450 2D6 Substrate | Non-substrate | 0.8549 |
| CYP450 3A4 Substrate | Non-substrate | 0.5893 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5981 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9230 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9341 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8890 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9631 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5637 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7757 |
| Non-inhibitor | 0.8505 | |
| AMES Toxicity | Non AMES toxic | 0.9259 |
| Carcinogens | Carcinogens | 0.5840 |
| Fish Toxicity | High FHMT | 0.9331 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8596 |
| Honey Bee Toxicity | High HBT | 0.8147 |
| Biodegradation | Ready biodegradable | 0.9391 |
| Acute Oral Toxicity | III | 0.5591 |
| Carcinogenicity (Three-class) | Non-required | 0.5631 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7075 | LogS |
| Caco-2 Permeability | 1.5454 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7555 | LD50, mol/kg |
| Fish Toxicity | 0.7883 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8469 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated ketones |
| Direct Parent | Alpha-branched alpha,beta-unsaturated ketones |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alpha-branched alpha,beta-unsaturated-ketone - Enone - Acryloyl-group - Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom. |
From ClassyFire