6-butyl-3-prop-2-enyloxane-2,4-dione

C12H18O3 — CID 11344852

IUPAC6-butyl-3-prop-2-enyloxane-2,4-dione
SMILESC=CCC1C(=O)CC(CCCC)OC1=O
InChIInChI=1S/C12H18O3/c1-3-5-7-9-8-11(13)10(6-4-2)12(14)15-9/h4,9-10H,2-3,5-8H2,1H3
InChIKeyMNWKOCUNUUMGIO-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.25
Rot. Bonds5

About 6-butyl-3-prop-2-enyloxane-2,4-dione

6-butyl-3-prop-2-enyloxane-2,4-dione (PubChem CID 11344852) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 6-butyl-3-prop-2-enyloxane-2,4-dione.

Molecular Properties

Compound Name6-butyl-3-prop-2-enyloxane-2,4-dione
PubChem CID11344852
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name6-butyl-3-prop-2-enyloxane-2,4-dione
SMILESC=CCC1C(=O)CC(CCCC)OC1=O
InChIInChI=1S/C12H18O3/c1-3-5-7-9-8-11(13)10(6-4-2)12(14)15-9/h4,9-10H,2-3,5-8H2,1H3
InChIKeyMNWKOCUNUUMGIO-UHFFFAOYSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.25
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 6-butyl-3-prop-2-enyloxane-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 6-butyl-3-prop-2-enyloxane-2,4-dione?
The IUPAC name of 6-butyl-3-prop-2-enyloxane-2,4-dione (CID 11344852) is 6-butyl-3-prop-2-enyloxane-2,4-dione.
What is the SMILES notation for 6-butyl-3-prop-2-enyloxane-2,4-dione?
The canonical SMILES for 6-butyl-3-prop-2-enyloxane-2,4-dione is C=CCC1C(=O)CC(CCCC)OC1=O.
What is the InChIKey of 6-butyl-3-prop-2-enyloxane-2,4-dione?
The InChIKey is MNWKOCUNUUMGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-5-7-9-8-11(13)10(6-4-2)12(14)15-9/h4,9-10H,2-3,5-8H2,1H3.
What are the key properties of 6-butyl-3-prop-2-enyloxane-2,4-dione?
6-butyl-3-prop-2-enyloxane-2,4-dione has a molecular weight of 210.27 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3-prop-2-enyloxane-2,4-dione is sourced from PubChem (CID 11344852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).