IMPPAT Phytochemical information: 
3,4-Dimethyl-5-pentylfuran-2(5H)-one

3,4-Dimethyl-5-pentylfuran-2(5H)-one
Summary

SMILES: CCCCCC1OC(=O)C(=C1C)C
InChI: InChI=1S/C11H18O2/c1-4-5-6-7-10-8(2)9(3)11(12)13-10/h10H,4-7H2,1-3H3
InChIKey: LRKURLXWGJNWOJ-UHFFFAOYSA-N
DeepSMILES: CCCCCCOC=O)C=C5C))C
Scaffold Graph/Node/Bond level: O=C1C=CCO1
Scaffold Graph/Node level: OC1CCCO1
Scaffold Graph level: CC1CCCC1
Functional groups: CC1=C(C)C(=O)OC1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Dihydrofurans
ClassyFire Subclass: Furanones
NP Classifier Biosynthetic pathway: Polyketides
Synonymous chemical names:
3,4-dimethyl-5-pentyl-5h-furan-2-one, 3,4-dimethyl-5-pentyl-2(5h)-furanone, 3,4-dimetil-5-pentil-5h-furan-2-one, 3,4-dimethyl-5-pentyl-(5h)-furan-2-one
External chemical identifiers:
CID:CID_13192443; FDASRS:2J5OYJ9XUV; SureChEMBL:SCHEMBL3104384
Chemical structure download


3,4-Dimethyl-5-pentylfuran-2(5H)-one
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 182.26
Log P RDKit 2.83
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 11
Number of heavy atoms RDKit 13
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.09
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 8
Shape complexity RDKit 0.73
Number of rotatable bonds RDKit 4
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 1
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 1


3,4-Dimethyl-5-pentylfuran-2(5H)-one
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.49


3,4-Dimethyl-5-pentylfuran-2(5H)-one
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 Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.37
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 No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No