3-ethyl-4-propylideneoxolane-2,5-dione

C9H12O3 — CID 156772375

IUPAC3-ethyl-4-propylideneoxolane-2,5-dione
SMILESCCC=C1C(=O)OC(=O)C1CC
InChIInChI=1S/C9H12O3/c1-3-5-7-6(4-2)8(10)12-9(7)11/h5-6H,3-4H2,1-2H3
InChIKeyKPLFFCVSWQFGCE-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.43
Rot. Bonds2

About 3-ethyl-4-propylideneoxolane-2,5-dione

3-ethyl-4-propylideneoxolane-2,5-dione (PubChem CID 156772375) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3-ethyl-4-propylideneoxolane-2,5-dione.

Molecular Properties

Compound Name3-ethyl-4-propylideneoxolane-2,5-dione
PubChem CID156772375
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3-ethyl-4-propylideneoxolane-2,5-dione
SMILESCCC=C1C(=O)OC(=O)C1CC
InChIInChI=1S/C9H12O3/c1-3-5-7-6(4-2)8(10)12-9(7)11/h5-6H,3-4H2,1-2H3
InChIKeyKPLFFCVSWQFGCE-UHFFFAOYSA-N
XLogP1.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-ethyl-4-propylideneoxolane-2,5-dione 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 3-ethyl-4-propylideneoxolane-2,5-dione?
The IUPAC name of 3-ethyl-4-propylideneoxolane-2,5-dione (CID 156772375) is 3-ethyl-4-propylideneoxolane-2,5-dione.
What is the SMILES notation for 3-ethyl-4-propylideneoxolane-2,5-dione?
The canonical SMILES for 3-ethyl-4-propylideneoxolane-2,5-dione is CCC=C1C(=O)OC(=O)C1CC.
What is the InChIKey of 3-ethyl-4-propylideneoxolane-2,5-dione?
The InChIKey is KPLFFCVSWQFGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-3-5-7-6(4-2)8(10)12-9(7)11/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-ethyl-4-propylideneoxolane-2,5-dione?
3-ethyl-4-propylideneoxolane-2,5-dione has a molecular weight of 168.19 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-propylideneoxolane-2,5-dione is sourced from PubChem (CID 156772375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).