SCS-C001090

(Z)-ethyl docos-5-enoate

Pathway: Fatty acids Superclass: Fatty esters Class: Wax monoesters

Chemical Structure

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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

Haliclona sp. (sponge)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Haplosclerida Family Chalinidae Genus Haliclona Species NA

Guangxi coast

DOI: 10.1080/10286020.2014.985769 · Journal of Asian Natural Products Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

352.6 Da

Threshold ≤ 500

ALogP

7.76

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C23H44O2

Molecular Weight:

352.6030 Da

SMILES:

CCCCCCCCCCCCCC/C=C/CCCCC(=O)OCC

InChIKey:

                        SXUVGVUEASNEIG-ISLYRVAYSA-N
                        
                    

InChI:

InChI=1S/C23H44O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-4-2/h17-18H,3-16,19-22H2,1-2H3/b18-17+

Calculated Properties

ALogP:

7.757 lipophilicity

TPSA:

26.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.8696 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001090

NPClassifier Pathway:

Fatty acids

NPClassifier Superclass:

Fatty esters

NPClassifier Class:

Wax monoesters

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.

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