SCS-C008398

hendecanoic acid

Pathway: Fatty acids Superclass: Fatty Acids and Conjugates Class: Branched fatty acids | Unsaturated fatty acids

Chemical Structure

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Iotrochota sp (marine sponge)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order NA Family NA Genus NA Species NA

South China Sea

DOI: 10.13400/j.cnki.cjmd.2016.04.003

Drug-likeness (Lipinski Ro5)

Molecular Weight

186.3 Da

Threshold ≤ 500

ALogP

3.60

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H22O2

Molecular Weight:

186.2950 Da

SMILES:

CCCCCCCCCCC(=O)O

InChIKey:

                        ZDPHROOEEOARMN-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)

Calculated Properties

ALogP:

3.602 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.9091 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008398

NPClassifier Pathway:

Fatty acids

NPClassifier Superclass:

Fatty Acids and Conjugates

NPClassifier Class:

Branched fatty acids Unsaturated fatty acids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds