3-butanoyl-5,5,6,6-tetramethyloxane-2,4-dione

C13H20O4 — CID 57281489

IUPAC3-butanoyl-5,5,6,6-tetramethyloxane-2,4-dione
SMILESCCCC(=O)C1C(=O)OC(C)(C)C(C)(C)C1=O
InChIInChI=1S/C13H20O4/c1-6-7-8(14)9-10(15)12(2,3)13(4,5)17-11(9)16/h9H,6-7H2,1-5H3
InChIKeyFJQGIRAPIMNHLV-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.90
Rot. Bonds3

About 3-butanoyl-5,5,6,6-tetramethyloxane-2,4-dione

3-butanoyl-5,5,6,6-tetramethyloxane-2,4-dione (PubChem CID 57281489) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3-butanoyl-5,5,6,6-tetramethyloxane-2,4-dione.

Molecular Properties

Compound Name3-butanoyl-5,5,6,6-tetramethyloxane-2,4-dione
PubChem CID57281489
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name3-butanoyl-5,5,6,6-tetramethyloxane-2,4-dione
SMILESCCCC(=O)C1C(=O)OC(C)(C)C(C)(C)C1=O
InChIInChI=1S/C13H20O4/c1-6-7-8(14)9-10(15)12(2,3)13(4,5)17-11(9)16/h9H,6-7H2,1-5H3
InChIKeyFJQGIRAPIMNHLV-UHFFFAOYSA-N
XLogP1.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butanoyl-5,5,6,6-tetramethyloxane-2,4-dione?
The IUPAC name of 3-butanoyl-5,5,6,6-tetramethyloxane-2,4-dione (CID 57281489) is 3-butanoyl-5,5,6,6-tetramethyloxane-2,4-dione.
What is the SMILES notation for 3-butanoyl-5,5,6,6-tetramethyloxane-2,4-dione?
The canonical SMILES for 3-butanoyl-5,5,6,6-tetramethyloxane-2,4-dione is CCCC(=O)C1C(=O)OC(C)(C)C(C)(C)C1=O.
What is the InChIKey of 3-butanoyl-5,5,6,6-tetramethyloxane-2,4-dione?
The InChIKey is FJQGIRAPIMNHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-6-7-8(14)9-10(15)12(2,3)13(4,5)17-11(9)16/h9H,6-7H2,1-5H3.
What are the key properties of 3-butanoyl-5,5,6,6-tetramethyloxane-2,4-dione?
3-butanoyl-5,5,6,6-tetramethyloxane-2,4-dione has a molecular weight of 240.30 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanoyl-5,5,6,6-tetramethyloxane-2,4-dione is sourced from PubChem (CID 57281489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).