5-butyl-2,3-ditert-butyl-4H-pyran

C17H30O — CID 20872171

IUPAC5-butyl-2,3-ditert-butyl-4H-pyran
SMILESCCCCC1=COC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C17H30O/c1-8-9-10-13-11-14(16(2,3)4)15(18-12-13)17(5,6)7/h12H,8-11H2,1-7H3
InChIKeyOAANKNPSXMOTJR-UHFFFAOYSA-N
MW250.43 g/mol
LogP5.83
Rot. Bonds3

About 5-butyl-2,3-ditert-butyl-4H-pyran

5-butyl-2,3-ditert-butyl-4H-pyran (PubChem CID 20872171) has the molecular formula C17H30O and a molecular weight of 250.43 g/mol. Its IUPAC name is 5-butyl-2,3-ditert-butyl-4H-pyran.

Molecular Properties

Compound Name5-butyl-2,3-ditert-butyl-4H-pyran
PubChem CID20872171
Molecular FormulaC17H30O
Molecular Weight250.43 g/mol
Exact Mass250.23
IUPAC Name5-butyl-2,3-ditert-butyl-4H-pyran
SMILESCCCCC1=COC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C17H30O/c1-8-9-10-13-11-14(16(2,3)4)15(18-12-13)17(5,6)7/h12H,8-11H2,1-7H3
InChIKeyOAANKNPSXMOTJR-UHFFFAOYSA-N
XLogP5.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.43
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2,3-ditert-butyl-4H-pyran?
The IUPAC name of 5-butyl-2,3-ditert-butyl-4H-pyran (CID 20872171) is 5-butyl-2,3-ditert-butyl-4H-pyran.
What is the SMILES notation for 5-butyl-2,3-ditert-butyl-4H-pyran?
The canonical SMILES for 5-butyl-2,3-ditert-butyl-4H-pyran is CCCCC1=COC(C(C)(C)C)=C(C(C)(C)C)C1.
What is the InChIKey of 5-butyl-2,3-ditert-butyl-4H-pyran?
The InChIKey is OAANKNPSXMOTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O/c1-8-9-10-13-11-14(16(2,3)4)15(18-12-13)17(5,6)7/h12H,8-11H2,1-7H3.
What are the key properties of 5-butyl-2,3-ditert-butyl-4H-pyran?
5-butyl-2,3-ditert-butyl-4H-pyran has a molecular weight of 250.43 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2,3-ditert-butyl-4H-pyran is sourced from PubChem (CID 20872171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).