4-Methyl-3-hepten-5-one
General Information
| Chemical name | 4-Methyl-3-hepten-5-one |
| CAS number | 22319-31-9 |
| Flavouring type | substances |
| FL No. | 07.261 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5362893 |
| IUPAC Name | (E)-4-methylhept-4-en-3-one |
| InChI | InChI=1S/C8H14O/c1-4-6-7(3)8(9)5-2/h6H,4-5H2,1-3H3/b7-6+ |
| InChI Key | BDBHRHLQMIKKIB-VOTSOKGWSA-N |
| Canonical SMILES | CCC=C(C)C(=O)CC |
| Molecular Formula | C8H14O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 126.199 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 123.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 q B S A A A A A A A g A A A A C A E A A E g A A A I A A Q A A A A A A g A A I A Y 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 = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 126.104 |
| Exact Mass | 126.104 |
| XLogP3 | None |
| XLogP3-AA | 2.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| 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+ | 0.9282 |
| Human Intestinal Absorption | HIA+ | 0.9974 |
| Caco-2 Permeability | Caco2+ | 0.7457 |
| P-glycoprotein Substrate | Non-substrate | 0.6736 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6380 |
| Non-inhibitor | 0.8515 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8927 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4323 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8661 |
| CYP450 2D6 Substrate | Non-substrate | 0.8789 |
| CYP450 3A4 Substrate | Non-substrate | 0.6072 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6903 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8981 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9229 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8412 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9441 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6070 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8179 |
| Non-inhibitor | 0.9292 | |
| AMES Toxicity | Non AMES toxic | 0.8144 |
| Carcinogens | Carcinogens | 0.7316 |
| Fish Toxicity | High FHMT | 0.7343 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9885 |
| Honey Bee Toxicity | High HBT | 0.8863 |
| Biodegradation | Ready biodegradable | 0.7880 |
| Acute Oral Toxicity | III | 0.7504 |
| Carcinogenicity (Three-class) | Non-required | 0.6236 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8180 | LogS |
| Caco-2 Permeability | 1.3862 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0530 | LD50, mol/kg |
| Fish Toxicity | 1.5091 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2829 | 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