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

C13H22O — CID 58233776

IUPAC3,4-ditert-butyl-2H-pyran
SMILESCC(C)(C)C1=C(C(C)(C)C)COC=C1
InChIInChI=1S/C13H22O/c1-12(2,3)10-7-8-14-9-11(10)13(4,5)6/h7-8H,9H2,1-6H3
InChIKeyANGDGJBIJPYFOS-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.92
Rot. Bonds

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

3,4-ditert-butyl-2H-pyran (PubChem CID 58233776) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 3,4-ditert-butyl-2H-pyran.

Molecular Properties

Compound Name3,4-ditert-butyl-2H-pyran
PubChem CID58233776
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name3,4-ditert-butyl-2H-pyran
SMILESCC(C)(C)C1=C(C(C)(C)C)COC=C1
InChIInChI=1S/C13H22O/c1-12(2,3)10-7-8-14-9-11(10)13(4,5)6/h7-8H,9H2,1-6H3
InChIKeyANGDGJBIJPYFOS-UHFFFAOYSA-N
XLogP3.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3,4-ditert-butyl-2H-pyran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyl-2H-pyran?
The IUPAC name of 3,4-ditert-butyl-2H-pyran (CID 58233776) is 3,4-ditert-butyl-2H-pyran.
What is the SMILES notation for 3,4-ditert-butyl-2H-pyran?
The canonical SMILES for 3,4-ditert-butyl-2H-pyran is CC(C)(C)C1=C(C(C)(C)C)COC=C1.
What is the InChIKey of 3,4-ditert-butyl-2H-pyran?
The InChIKey is ANGDGJBIJPYFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-12(2,3)10-7-8-14-9-11(10)13(4,5)6/h7-8H,9H2,1-6H3.
What are the key properties of 3,4-ditert-butyl-2H-pyran?
3,4-ditert-butyl-2H-pyran has a molecular weight of 194.32 g/mol, XLogP of 3.92, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-2H-pyran is sourced from PubChem (CID 58233776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).