IMPPAT Phytochemical information: 
1-Tridecene-3,5,7,9,11-pentayne
1-Tridecene-3,5,7,9,11-pentayne
Summary

SMILES: C=CC#CC#CC#CC#CC#CC
InChI: InChI=1S/C13H6/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1H2,2H3
InChIKey: KKBHBCOJHHCOCL-UHFFFAOYSA-N
DeepSMILES: C=CC#CC#CC#CC#CC#CC
Functional groups: C=CC#CC#CC#CC#CC#CC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Hydrocarbons
ClassyFire Class: Unsaturated hydrocarbons
ClassyFire Subclass: Enynes
Synonymous chemical names:
tridecapentaynene, pentaynene, tridec-1-ene-3,5,7,9,11-pentayne, Tridec-1-ene-3,5,7,9,11-pentayne, 1-tridecen-3,5,7,9,11-pentayne, 1-tridencene-3,5,7,9,11-pentayne, 1-tridecene-3,5,7,9,11-pentayne
External chemical identifiers:
CID:CID_441552; ChEBI:CHEBI:9699; FDASRS:0W1JQG9623; SureChEMBL:SCHEMBL9489550
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
1-Tridecene-3,5,7,9,11-pentayne
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 162.19
Log P RDKit 1.21
Topological polar surface area (Å2) RDKit 0
Number of hydrogen bond acceptors RDKit 0
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 13
Number of heavy atoms RDKit 13
Number of heteroatoms RDKit 0
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 10
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 1
Shape complexity RDKit 0.33
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 0
1-Tridecene-3,5,7,9,11-pentayne
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 1
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.469555
1-Tridecene-3,5,7,9,11-pentayne
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -4.87
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No