3,5-Dimethylcyclopentan-1,2-dione
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 3,5-Dimethylcyclopentan-1,2-dione |
| CAS number | 13494-07-0 |
| COE number | 2235 |
| JECFA number | 421 |
| Flavouring type | substances |
| FL No. | 07.076 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61634 |
| IUPAC Name | 3,5-dimethylcyclopentane-1,2-dione |
| InChI | InChI=1S/C7H10O2/c1-4-3-5(2)7(9)6(4)8/h4-5H,3H2,1-2H3 |
| InChI Key | MIDXCONKKJTLDX-UHFFFAOYSA-N |
| Canonical SMILES | CC1CC(C(=O)C1=O)C |
| Molecular Formula | C7H10O2 |
| Wikipedia | 3,5-dimethyl-1,2-cyclopentanedione |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 126.155 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 142.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g M A A A A A A A A A A A A A A A A A A A A Y 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 Q S A g A A C A A A A A A A I A I A Q A A A A A A A A A A A A A A E A A A A A A B I A A A A A A A A A A A A A A A E I C g A O A A A A A A A A A A A A A A A A A A A A A Q A A A A A A A A = = |
| Topological Polar Surface Area | 34.1 |
| Monoisotopic Mass | 126.068 |
| Exact Mass | 126.068 |
| XLogP3 | None |
| XLogP3-AA | 0.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9874 |
| Human Intestinal Absorption | HIA+ | 0.9975 |
| Caco-2 Permeability | Caco2+ | 0.7212 |
| P-glycoprotein Substrate | Non-substrate | 0.8162 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6169 |
| Non-inhibitor | 0.9455 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9063 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7381 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8508 |
| CYP450 2D6 Substrate | Non-substrate | 0.8603 |
| CYP450 3A4 Substrate | Non-substrate | 0.6357 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8364 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9467 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9108 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9418 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9772 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9665 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9700 |
| Non-inhibitor | 0.9621 | |
| AMES Toxicity | Non AMES toxic | 0.8477 |
| Carcinogens | Non-carcinogens | 0.7245 |
| Fish Toxicity | Low FHMT | 0.6462 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6435 |
| Honey Bee Toxicity | High HBT | 0.7403 |
| Biodegradation | Ready biodegradable | 0.8100 |
| Acute Oral Toxicity | III | 0.6527 |
| Carcinogenicity (Three-class) | Non-required | 0.5828 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7194 | LogS |
| Caco-2 Permeability | 1.5217 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9981 | LD50, mol/kg |
| Fish Toxicity | 2.4528 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6107 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones |
| Direct Parent | Cyclic ketones |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Cyclic ketone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. |
From ClassyFire