GERANYL ACETOACETATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | GERANYL ACETOACETATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 10032-00-5 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5956805 |
| IUPAC Name | [(2E)-3,7-dimethylocta-2,6-dienyl] 3-oxobutanoate |
| InChI | InChI=1S/C14H22O3/c1-11(2)6-5-7-12(3)8-9-17-14(16)10-13(4)15/h6,8H,5,7,9-10H2,1-4H3/b12-8+ |
| InChI Key | RYILZWKGLGVPOC-XYOKQWHBSA-N |
| Canonical SMILES | CC(=CCCC(=CCOC(=O)CC(=O)C)C)C |
| Molecular Formula | C14H22O3 |
| Wikipedia | geranyl acetoacetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 238.327 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 8 |
| Complexity | 320.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 A A A A A A A A A A A A A G g A A A A A A D A S g g A I C C A A A B A C I A q D S C A A A A A A g A A A A C A E A A A g A B B Y I I Q A C E A A E o A A I I A 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 | 43.4 |
| Monoisotopic Mass | 238.157 |
| Exact Mass | 238.157 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| 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+ | 0.9395 |
| Human Intestinal Absorption | HIA+ | 0.9914 |
| Caco-2 Permeability | Caco2+ | 0.6095 |
| P-glycoprotein Substrate | Non-substrate | 0.5643 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5336 |
| Inhibitor | 0.5744 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8350 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8372 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8897 |
| CYP450 2D6 Substrate | Non-substrate | 0.8845 |
| CYP450 3A4 Substrate | Substrate | 0.5455 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7065 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7627 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9313 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7708 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8788 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7478 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8666 |
| Non-inhibitor | 0.8860 | |
| AMES Toxicity | Non AMES toxic | 0.9001 |
| Carcinogens | Non-carcinogens | 0.5227 |
| Fish Toxicity | High FHMT | 0.9530 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9992 |
| Honey Bee Toxicity | High HBT | 0.8441 |
| Biodegradation | Ready biodegradable | 0.9741 |
| Acute Oral Toxicity | III | 0.4766 |
| Carcinogenicity (Three-class) | Non-required | 0.5070 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8649 | LogS |
| Caco-2 Permeability | 0.9054 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4700 | LD50, mol/kg |
| Fish Toxicity | 0.3649 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3661 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty alcohol esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty alcohol esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty alcohol ester - Acyclic monoterpenoid - Monoterpenoid - Beta-keto acid - Fatty acid ester - 1,3-dicarbonyl compound - Keto acid - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic oxide - Organooxygen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. |
From ClassyFire