16-Octadecenal
General Information
| Chemical name | 16-Octadecenal |
| CAS number | 56554-87-1 |
| Flavouring type | substances |
| FL No. | 05.218 |
| 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 | 557530 |
| IUPAC Name | octadec-16-enal |
| InChI | InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-3,18H,4-17H2,1H3 |
| InChI Key | WTQUVMLIINDJCS-UHFFFAOYSA-N |
| Canonical SMILES | CC=CCCCCCCCCCCCCCCC=O |
| Molecular Formula | C18H34O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 266.469 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 15 |
| Complexity | 196.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 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 C A C g g A I C A A A A A A C I A C h S g A A A A A A g A A A I C A E A A A g A A B I A A Q A A A A A A g A A I A A M 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 | 266.261 |
| Exact Mass | 266.261 |
| XLogP3 | None |
| XLogP3-AA | 7.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9844 |
| Human Intestinal Absorption | HIA+ | 0.9906 |
| Caco-2 Permeability | Caco2+ | 0.8312 |
| P-glycoprotein Substrate | Non-substrate | 0.6937 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8833 |
| Non-inhibitor | 0.8503 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8435 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.4004 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7680 |
| CYP450 2D6 Substrate | Non-substrate | 0.8659 |
| CYP450 3A4 Substrate | Non-substrate | 0.7018 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5686 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9417 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9749 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9585 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9845 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8642 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7041 |
| Non-inhibitor | 0.9139 | |
| AMES Toxicity | Non AMES toxic | 0.7793 |
| Carcinogens | Non-carcinogens | 0.5152 |
| Fish Toxicity | High FHMT | 0.9210 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9977 |
| Honey Bee Toxicity | High HBT | 0.7511 |
| Biodegradation | Not ready biodegradable | 0.6278 |
| Acute Oral Toxicity | III | 0.7834 |
| Carcinogenicity (Three-class) | Non-required | 0.6914 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6403 | LogS |
| Caco-2 Permeability | 1.2911 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6100 | LD50, mol/kg |
| Fish Toxicity | -0.0550 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9188 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty aldehydes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty aldehydes |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty aldehyde - Alpha-hydrogen aldehyde - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms. |
From ClassyFire