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

C16H29NO2 — CID 20872092

IUPAC3-butyl-5,6-ditert-butyl-2H-1,3-oxazin-4-one
SMILESCCCCN1COC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C16H29NO2/c1-8-9-10-17-11-19-13(16(5,6)7)12(14(17)18)15(2,3)4/h8-11H2,1-7H3
InChIKeyCWXACURMWVQYQC-UHFFFAOYSA-N
MW267.41 g/mol
LogP3.95
Rot. Bonds3

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

3-butyl-5,6-ditert-butyl-2H-1,3-oxazin-4-one (PubChem CID 20872092) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is 3-butyl-5,6-ditert-butyl-2H-1,3-oxazin-4-one.

Molecular Properties

Compound Name3-butyl-5,6-ditert-butyl-2H-1,3-oxazin-4-one
PubChem CID20872092
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name3-butyl-5,6-ditert-butyl-2H-1,3-oxazin-4-one
SMILESCCCCN1COC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C16H29NO2/c1-8-9-10-17-11-19-13(16(5,6)7)12(14(17)18)15(2,3)4/h8-11H2,1-7H3
InChIKeyCWXACURMWVQYQC-UHFFFAOYSA-N
XLogP3.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Launch Full Analysis

Related Compounds

6,7-Ditert-butyl-4-propyl-2,3-dihydro-1,4-oxazepin-5-one
CID 20773208
3-Butyl-5,6-ditert-butyl-1,3-oxazine-2,4-dione
CID 20872089
5,6-Ditert-butyl-3-methyl-1,3-oxazine-2,4-dione
CID 20872117
5,6-ditert-butyl-3-methyl-2H-1,3-oxazin-4-one
CID 20872118
4-Butyl-6,7-ditert-butyl-2,3-dihydro-1,4-oxazepin-5-one
CID 20872147
5,6-Ditert-butyl-3-propyl-1,3-oxazine-2,4-dione
CID 23552395
5,6-ditert-butyl-3-propyl-2H-1,3-oxazin-4-one
CID 23552400
6,7-Ditert-butyl-4-methyl-2,3-dihydro-1,4-oxazepin-5-one
CID 23592127
5-Tert-butyl-3-methyl-6-propan-2-yl-1,3-oxazine-2,4-dione
CID 23600274
5-tert-butyl-3-methyl-6-propan-2-yl-2H-1,3-oxazin-4-one
CID 23600276
1,5-Ditert-butyl-4-methoxy-2,3-dihydropyridin-6-one
CID 146435550

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5,6-ditert-butyl-2H-1,3-oxazin-4-one?
The IUPAC name of 3-butyl-5,6-ditert-butyl-2H-1,3-oxazin-4-one (CID 20872092) is 3-butyl-5,6-ditert-butyl-2H-1,3-oxazin-4-one.
What is the SMILES notation for 3-butyl-5,6-ditert-butyl-2H-1,3-oxazin-4-one?
The canonical SMILES for 3-butyl-5,6-ditert-butyl-2H-1,3-oxazin-4-one is CCCCN1COC(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 3-butyl-5,6-ditert-butyl-2H-1,3-oxazin-4-one?
The InChIKey is CWXACURMWVQYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2/c1-8-9-10-17-11-19-13(16(5,6)7)12(14(17)18)15(2,3)4/h8-11H2,1-7H3.
What are the key properties of 3-butyl-5,6-ditert-butyl-2H-1,3-oxazin-4-one?
3-butyl-5,6-ditert-butyl-2H-1,3-oxazin-4-one has a molecular weight of 267.41 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5,6-ditert-butyl-2H-1,3-oxazin-4-one is sourced from PubChem (CID 20872092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).