2,6-ditert-butylpyran-4-selone

C13H20OSe — CID 18671212

IUPAC2,6-ditert-butylpyran-4-selone
SMILESCC(C)(C)c1cc(=[Se])cc(C(C)(C)C)o1
InChIInChI=1S/C13H20OSe/c1-12(2,3)10-7-9(15)8-11(14-10)13(4,5)6/h7-8H,1-6H3
InChIKeyLRXPJIFAYISQOW-UHFFFAOYSA-N
MW271.26 g/mol
LogP3.58
Rot. Bonds

About 2,6-ditert-butylpyran-4-selone

2,6-ditert-butylpyran-4-selone (PubChem CID 18671212) has the molecular formula C13H20OSe and a molecular weight of 271.26 g/mol. Its IUPAC name is 2,6-ditert-butylpyran-4-selone.

Molecular Properties

Compound Name2,6-ditert-butylpyran-4-selone
PubChem CID18671212
Molecular FormulaC13H20OSe
Molecular Weight271.26 g/mol
Exact Mass272.07
IUPAC Name2,6-ditert-butylpyran-4-selone
SMILESCC(C)(C)c1cc(=[Se])cc(C(C)(C)C)o1
InChIInChI=1S/C13H20OSe/c1-12(2,3)10-7-9(15)8-11(14-10)13(4,5)6/h7-8H,1-6H3
InChIKeyLRXPJIFAYISQOW-UHFFFAOYSA-N
XLogP3.58
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butylpyran-4-selone?
The IUPAC name of 2,6-ditert-butylpyran-4-selone (CID 18671212) is 2,6-ditert-butylpyran-4-selone.
What is the SMILES notation for 2,6-ditert-butylpyran-4-selone?
The canonical SMILES for 2,6-ditert-butylpyran-4-selone is CC(C)(C)c1cc(=[Se])cc(C(C)(C)C)o1.
What is the InChIKey of 2,6-ditert-butylpyran-4-selone?
The InChIKey is LRXPJIFAYISQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OSe/c1-12(2,3)10-7-9(15)8-11(14-10)13(4,5)6/h7-8H,1-6H3.
What are the key properties of 2,6-ditert-butylpyran-4-selone?
2,6-ditert-butylpyran-4-selone has a molecular weight of 271.26 g/mol, XLogP of 3.58, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butylpyran-4-selone is sourced from PubChem (CID 18671212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).