5-butyl-3,3-bis(prop-2-enyl)oxolane-2,4-dione

C14H20O3 — CID 86054332

IUPAC5-butyl-3,3-bis(prop-2-enyl)oxolane-2,4-dione
SMILESC=CCC1(CC=C)C(=O)OC(CCCC)C1=O
InChIInChI=1S/C14H20O3/c1-4-7-8-11-12(15)14(9-5-2,10-6-3)13(16)17-11/h5-6,11H,2-4,7-10H2,1H3
InChIKeyPFWJKJMRUAJVOZ-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.81
Rot. Bonds7

About 5-butyl-3,3-bis(prop-2-enyl)oxolane-2,4-dione

5-butyl-3,3-bis(prop-2-enyl)oxolane-2,4-dione (PubChem CID 86054332) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 5-butyl-3,3-bis(prop-2-enyl)oxolane-2,4-dione.

Molecular Properties

Compound Name5-butyl-3,3-bis(prop-2-enyl)oxolane-2,4-dione
PubChem CID86054332
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name5-butyl-3,3-bis(prop-2-enyl)oxolane-2,4-dione
SMILESC=CCC1(CC=C)C(=O)OC(CCCC)C1=O
InChIInChI=1S/C14H20O3/c1-4-7-8-11-12(15)14(9-5-2,10-6-3)13(16)17-11/h5-6,11H,2-4,7-10H2,1H3
InChIKeyPFWJKJMRUAJVOZ-UHFFFAOYSA-N
XLogP2.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-butyl-3,3-bis(prop-2-enyl)oxolane-2,4-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 5-butyl-3,3-bis(prop-2-enyl)oxolane-2,4-dione?
The IUPAC name of 5-butyl-3,3-bis(prop-2-enyl)oxolane-2,4-dione (CID 86054332) is 5-butyl-3,3-bis(prop-2-enyl)oxolane-2,4-dione.
What is the SMILES notation for 5-butyl-3,3-bis(prop-2-enyl)oxolane-2,4-dione?
The canonical SMILES for 5-butyl-3,3-bis(prop-2-enyl)oxolane-2,4-dione is C=CCC1(CC=C)C(=O)OC(CCCC)C1=O.
What is the InChIKey of 5-butyl-3,3-bis(prop-2-enyl)oxolane-2,4-dione?
The InChIKey is PFWJKJMRUAJVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-7-8-11-12(15)14(9-5-2,10-6-3)13(16)17-11/h5-6,11H,2-4,7-10H2,1H3.
What are the key properties of 5-butyl-3,3-bis(prop-2-enyl)oxolane-2,4-dione?
5-butyl-3,3-bis(prop-2-enyl)oxolane-2,4-dione has a molecular weight of 236.31 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3,3-bis(prop-2-enyl)oxolane-2,4-dione is sourced from PubChem (CID 86054332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).