SCS-C001074
dimethyl (E)-non-2-en-4-ynedioate
Pathway: Fatty acids
Superclass: Fatty esters
Class: Wax monoesters
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.
Source Information
Xestospongia testudinaria
(sponge)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Haplosclerida
Family
Petrosiidae
Genus
Xestospongia
Species
Xestospongia testudinaria
Weizhou Island
· 20°54′N, 109°06′E
DOI:
10.1016/j.tet.2010.11.045
· Tetrahedron
Drug-likeness (Lipinski Ro5)
Molecular Weight
210.2 Da
Threshold ≤ 500
ALogP
1.06
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C11H14O4
Molecular Weight:
210.2300 Da
SMILES:
COC(=O)/C=C/C#CCCCC(=O)OC
InChIKey:
GBFHKESRQAAWGC-VQHVLOKHSA-N
InChI:
InChI=1S/C11H14O4/c1-14-10(12)8-6-4-3-5-7-9-11(13)15-2/h7,9H,4,6,8H2,1-2H3/b9-7+
Calculated Properties
ALogP:
1.062 lipophilicity
TPSA:
52.60 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
4
Rotatable Bonds:
4
Ring Count:
0
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.4545 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001074
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty esters
NPClassifier Class:
Wax monoesters
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.