4-(3-oxobutyl)-3-propyloxolan-2-one

C11H18O3 — CID 86573717

IUPAC4-(3-oxobutyl)-3-propyloxolan-2-one
SMILESCCCC1C(=O)OCC1CCC(C)=O
InChIInChI=1S/C11H18O3/c1-3-4-10-9(6-5-8(2)12)7-14-11(10)13/h9-10H,3-7H2,1-2H3
InChIKeyIKGPHIZMYHTSFV-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.94
Rot. Bonds5

About 4-(3-oxobutyl)-3-propyloxolan-2-one

4-(3-oxobutyl)-3-propyloxolan-2-one (PubChem CID 86573717) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 4-(3-oxobutyl)-3-propyloxolan-2-one.

Molecular Properties

Compound Name4-(3-oxobutyl)-3-propyloxolan-2-one
PubChem CID86573717
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name4-(3-oxobutyl)-3-propyloxolan-2-one
SMILESCCCC1C(=O)OCC1CCC(C)=O
InChIInChI=1S/C11H18O3/c1-3-4-10-9(6-5-8(2)12)7-14-11(10)13/h9-10H,3-7H2,1-2H3
InChIKeyIKGPHIZMYHTSFV-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(3-oxobutyl)-3-propyloxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-oxobutyl)-3-propyloxolan-2-one?
The IUPAC name of 4-(3-oxobutyl)-3-propyloxolan-2-one (CID 86573717) is 4-(3-oxobutyl)-3-propyloxolan-2-one.
What is the SMILES notation for 4-(3-oxobutyl)-3-propyloxolan-2-one?
The canonical SMILES for 4-(3-oxobutyl)-3-propyloxolan-2-one is CCCC1C(=O)OCC1CCC(C)=O.
What is the InChIKey of 4-(3-oxobutyl)-3-propyloxolan-2-one?
The InChIKey is IKGPHIZMYHTSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-4-10-9(6-5-8(2)12)7-14-11(10)13/h9-10H,3-7H2,1-2H3.
What are the key properties of 4-(3-oxobutyl)-3-propyloxolan-2-one?
4-(3-oxobutyl)-3-propyloxolan-2-one has a molecular weight of 198.26 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxobutyl)-3-propyloxolan-2-one is sourced from PubChem (CID 86573717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).