IMPPAT Phytochemical information: 
1,5,9,13-Tetramethyl-1-vinyltetradecyl acetate
1,5,9,13-Tetramethyl-1-vinyltetradecyl acetate
Summary

SMILES: C=CC(OC(=O)C)(CCCC(CCCC(CCCC(C)C)C)C)C
InChI: InChI=1S/C22H42O2/c1-8-22(7,24-21(6)23)17-11-16-20(5)15-10-14-19(4)13-9-12-18(2)3/h8,18-20H,1,9-17H2,2-7H3
InChIKey: GKWIQRXSJFOVGL-UHFFFAOYSA-N
DeepSMILES: C=CCOC=O)C)))CCCCCCCCCCCCC)C)))))C)))))C)))))C
Functional groups: C=CC; COC(C)=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Diterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Diterpenoids
NP Classifier Class: Phytane diterpenoids
Synonymous chemical names:
isophytyl acetate
External chemical identifiers:
CID:CID_94042
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
1,5,9,13-Tetramethyl-1-vinyltetradecyl acetate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 338.58
Log P RDKit 6.93
Topological polar surface area (Å2) RDKit 26.3
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 22
Number of heavy atoms RDKit 24
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 3
Stereochemical complexity RDKit 0.14
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 19
Shape complexity RDKit 0.86
Number of rotatable bonds RDKit 15
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
1,5,9,13-Tetramethyl-1-vinyltetradecyl acetate
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 1
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.253307
1,5,9,13-Tetramethyl-1-vinyltetradecyl acetate
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -2.39
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 Yes