SCS-C005754
(2E,6E)-6-methyl-10-oxo-3-propan-2-ylundeca-2,6-dienal
Pathway: Fatty acids
Superclass: Fatty acyls
Class: Fatty aldehydes | Oxygenated hydrocarbons
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
Litophyton chabrolii
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Nephtheidae
Genus
Litophyton
Species
Litophyton chabrolii
Xiaoliuqiu Island
DOI:
10.1016/j.tetlet.2008.12.002
· Tetrahedron Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
236.4 Da
Threshold ≤ 500
ALogP
3.86
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H24O2
Molecular Weight:
236.3550 Da
SMILES:
CC(=O)CC/C=C(\C)CC/C(=C\C=O)C(C)C
InChIKey:
KBIOFGFPHRUMKO-ADEQXRJWSA-N
InChI:
InChI=1S/C15H24O2/c1-12(2)15(10-11-16)9-8-13(3)6-5-7-14(4)17/h6,10-12H,5,7-9H2,1-4H3/b13-6+,15-10+
Calculated Properties
ALogP:
3.863 lipophilicity
TPSA:
34.14 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
8
Ring Count:
0
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.6000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005754
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty acyls
NPClassifier Class:
Fatty aldehydes
Oxygenated hydrocarbons
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.