IMPPAT Phytochemical information: 
3-Butyl-5-methyldihydro-2(3H)-furanone

3-Butyl-5-methyldihydro-2(3H)-furanone
Summary

SMILES: CCCCC1CC(OC1=O)C
InChI: InChI=1S/C9H16O2/c1-3-4-5-8-6-7(2)11-9(8)10/h7-8H,3-6H2,1-2H3
InChIKey: SLHHEERUKABFQC-UHFFFAOYSA-N
DeepSMILES: CCCCCCCOC5=O)))C
Scaffold Graph/Node/Bond level: O=C1CCCO1
Scaffold Graph/Node level: OC1CCCO1
Scaffold Graph level: CC1CCCC1
Functional groups: COC(=O)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Lactones
ClassyFire Subclass: Gamma butyrolactones
NP Classifier Biosynthetic pathway: Polyketides
Synonymous chemical names:
dihydro-3-methyl-5-butyl-2(3h)-furanone
External chemical identifiers:
CID:CID_29718; SureChEMBL:SCHEMBL16976466
Chemical structure download


3-Butyl-5-methyldihydro-2(3H)-furanone
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 156.23
Log P RDKit 2.13
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 9
Number of heavy atoms RDKit 11
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.22
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 8
Shape complexity RDKit 0.89
Number of rotatable bonds RDKit 3
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 1
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


3-Butyl-5-methyldihydro-2(3H)-furanone
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 1
Ghose rule RDKit Failed
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 0.58


3-Butyl-5-methyldihydro-2(3H)-furanone
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 -5.39
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