4-butyl-6,7-ditert-butyl-1,4-oxazepine-3,5-dione

C17H29NO3 — CID 20872146

IUPAC4-butyl-6,7-ditert-butyl-1,4-oxazepine-3,5-dione
SMILESCCCCN1C(=O)COC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C17H29NO3/c1-8-9-10-18-12(19)11-21-14(17(5,6)7)13(15(18)20)16(2,3)4/h8-11H2,1-7H3
InChIKeyQCTVTUVWUNLHIL-UHFFFAOYSA-N
MW295.42 g/mol
LogP3.52
Rot. Bonds3

About 4-butyl-6,7-ditert-butyl-1,4-oxazepine-3,5-dione

4-butyl-6,7-ditert-butyl-1,4-oxazepine-3,5-dione (PubChem CID 20872146) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is 4-butyl-6,7-ditert-butyl-1,4-oxazepine-3,5-dione.

Molecular Properties

Compound Name4-butyl-6,7-ditert-butyl-1,4-oxazepine-3,5-dione
PubChem CID20872146
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name4-butyl-6,7-ditert-butyl-1,4-oxazepine-3,5-dione
SMILESCCCCN1C(=O)COC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C17H29NO3/c1-8-9-10-18-12(19)11-21-14(17(5,6)7)13(15(18)20)16(2,3)4/h8-11H2,1-7H3
InChIKeyQCTVTUVWUNLHIL-UHFFFAOYSA-N
XLogP3.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-6,7-ditert-butyl-1,4-oxazepine-3,5-dione?
The IUPAC name of 4-butyl-6,7-ditert-butyl-1,4-oxazepine-3,5-dione (CID 20872146) is 4-butyl-6,7-ditert-butyl-1,4-oxazepine-3,5-dione.
What is the SMILES notation for 4-butyl-6,7-ditert-butyl-1,4-oxazepine-3,5-dione?
The canonical SMILES for 4-butyl-6,7-ditert-butyl-1,4-oxazepine-3,5-dione is CCCCN1C(=O)COC(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 4-butyl-6,7-ditert-butyl-1,4-oxazepine-3,5-dione?
The InChIKey is QCTVTUVWUNLHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-8-9-10-18-12(19)11-21-14(17(5,6)7)13(15(18)20)16(2,3)4/h8-11H2,1-7H3.
What are the key properties of 4-butyl-6,7-ditert-butyl-1,4-oxazepine-3,5-dione?
4-butyl-6,7-ditert-butyl-1,4-oxazepine-3,5-dione has a molecular weight of 295.42 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-6,7-ditert-butyl-1,4-oxazepine-3,5-dione is sourced from PubChem (CID 20872146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).