5,6-ditert-butyl-3-propyl-2H-1,3-oxazin-4-one

C15H27NO2 — CID 23552400

IUPAC5,6-ditert-butyl-3-propyl-2H-1,3-oxazin-4-one
SMILESCCCN1COC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C15H27NO2/c1-8-9-16-10-18-12(15(5,6)7)11(13(16)17)14(2,3)4/h8-10H2,1-7H3
InChIKeyDYKBPLIUEHAXOL-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.56
Rot. Bonds2

About 5,6-ditert-butyl-3-propyl-2H-1,3-oxazin-4-one

5,6-ditert-butyl-3-propyl-2H-1,3-oxazin-4-one (PubChem CID 23552400) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 5,6-ditert-butyl-3-propyl-2H-1,3-oxazin-4-one.

Molecular Properties

Compound Name5,6-ditert-butyl-3-propyl-2H-1,3-oxazin-4-one
PubChem CID23552400
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name5,6-ditert-butyl-3-propyl-2H-1,3-oxazin-4-one
SMILESCCCN1COC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C15H27NO2/c1-8-9-16-10-18-12(15(5,6)7)11(13(16)17)14(2,3)4/h8-10H2,1-7H3
InChIKeyDYKBPLIUEHAXOL-UHFFFAOYSA-N
XLogP3.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-3-propyl-2H-1,3-oxazin-4-one?
The IUPAC name of 5,6-ditert-butyl-3-propyl-2H-1,3-oxazin-4-one (CID 23552400) is 5,6-ditert-butyl-3-propyl-2H-1,3-oxazin-4-one.
What is the SMILES notation for 5,6-ditert-butyl-3-propyl-2H-1,3-oxazin-4-one?
The canonical SMILES for 5,6-ditert-butyl-3-propyl-2H-1,3-oxazin-4-one is CCCN1COC(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 5,6-ditert-butyl-3-propyl-2H-1,3-oxazin-4-one?
The InChIKey is DYKBPLIUEHAXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-8-9-16-10-18-12(15(5,6)7)11(13(16)17)14(2,3)4/h8-10H2,1-7H3.
What are the key properties of 5,6-ditert-butyl-3-propyl-2H-1,3-oxazin-4-one?
5,6-ditert-butyl-3-propyl-2H-1,3-oxazin-4-one has a molecular weight of 253.39 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-3-propyl-2H-1,3-oxazin-4-one is sourced from PubChem (CID 23552400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).