SCS-C004455

(2E,4E)-6,8-dimethyldeca-2,4-dienoic acid

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

Chemical Structure

Structure of (2E,4E)-6,8-dimethyldeca-2,4-dienoic acid

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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

Xylaria sp. (gorgonian-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Xylariales Family Xylariaceae Genus Xylaria Species NA

South China Sea

DOI: 10.3390/md11125036 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

196.3 Da

Threshold ≤ 500

ALogP

3.26

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H20O2

Molecular Weight:

196.2900 Da

SMILES:

CCC(C)CC(C)/C=C/C=C/C(=O)O

InChIKey:

                        RAHILNFIGFMRFR-KQQUZDAGSA-N
                        
                    

InChI:

InChI=1S/C12H20O2/c1-4-10(2)9-11(3)7-5-6-8-12(13)14/h5-8,10-11H,4,9H2,1-3H3,(H,13,14)/b7-5+,8-6+

Calculated Properties

ALogP:

3.256 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.5833 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004455

NPClassifier Pathway:

Fatty acids

NPClassifier Superclass:

Fatty Acids and Conjugates

NPClassifier Class:

Branched fatty acids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD23574

Biological Activity Data

No bioactivity data available for this compound.

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