IMPPAT Phytochemical information: 
6,10,14-Trimethylpentadecan-2-one
6,10,14-Trimethylpentadecan-2-one
Summary

SMILES: CC(CCCC(C)C)CCCC(CCCC(=O)C)C
InChI: InChI=1S/C18H36O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h15-17H,6-14H2,1-5H3
InChIKey: WHWDWIHXSPCOKZ-UHFFFAOYSA-N
DeepSMILES: CCCCCCC)C)))))CCCCCCCC=O)C)))))C
Functional groups: CC(C)=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Sesquiterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Diterpenoids
NP Classifier Class: Phytane diterpenoids
Synonymous chemical names:
6,10,14-trimethyl-2-pentadecanone, hexahydrofarnesylacetone, hexahydroxyfarnesyl acetone, hexahydrofarnesyl acetone, 6,10,14-trimethylpentadecan-2-one (hexahydrofarnesylacetone), 6,10,14-trimethylpentadecan-2-on, 6,10,14,trimethyl-2-pentadecanone, 2-pentadecanone-6,10,14-trimethyl, 6,10,14-trimethyc2-pentadecanone, hexahydrofarnesyl aceton, hexa hydro farnesyl acetone, pentadecanone 6,10,14-trimethyl, 6,10,14-trimetyl-2- pentadecanone, pentadecan-2-one, 6,10,14-trimethyl, 2-pentadecanon,6,10,14 trimethyl, phytone, Hexahydrofarnesyl acetone, 6,10,14- trimethyl-2-pentadecanone, 6,10,14-trimethyl-pentadecane-2-on, 6,10,14-trimethyl-pentadecan-2-one, phytone(6,10,14-trimethylpentadecan-2-one), hexahydrofarnesyl acetone (6), 6,10,14-Trimethylpentadecan-2-one, hexahydro farnesyl acetone
External chemical identifiers:
CID:CID_10408; ChEBI:CHEBI:145744; SureChEMBL:SCHEMBL716506; MolPort-001-758-493
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
6,10,14-Trimethylpentadecan-2-one
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 268.49
Log P RDKit 6.01
Topological polar surface area (Å2) RDKit 17.07
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 18
Number of heavy atoms RDKit 19
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.11
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 17
Shape complexity RDKit 0.94
Number of rotatable bonds RDKit 12
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
6,10,14-Trimethylpentadecan-2-one
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 0.423098
6,10,14-Trimethylpentadecan-2-one
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -3.00
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
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