3,6-ditert-butyl-2,3-dihydropyran-4-one

C13H22O2 — CID 21307157

IUPAC3,6-ditert-butyl-2,3-dihydropyran-4-one
SMILESCC(C)(C)C1=CC(=O)C(C(C)(C)C)CO1
InChIInChI=1S/C13H22O2/c1-12(2,3)9-8-15-11(7-10(9)14)13(4,5)6/h7,9H,8H2,1-6H3
InChIKeyMUSMAZHSOGLKRP-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.18
Rot. Bonds

About 3,6-ditert-butyl-2,3-dihydropyran-4-one

3,6-ditert-butyl-2,3-dihydropyran-4-one (PubChem CID 21307157) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 3,6-ditert-butyl-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name3,6-ditert-butyl-2,3-dihydropyran-4-one
PubChem CID21307157
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name3,6-ditert-butyl-2,3-dihydropyran-4-one
SMILESCC(C)(C)C1=CC(=O)C(C(C)(C)C)CO1
InChIInChI=1S/C13H22O2/c1-12(2,3)9-8-15-11(7-10(9)14)13(4,5)6/h7,9H,8H2,1-6H3
InChIKeyMUSMAZHSOGLKRP-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-2,3-dihydropyran-4-one?
The IUPAC name of 3,6-ditert-butyl-2,3-dihydropyran-4-one (CID 21307157) is 3,6-ditert-butyl-2,3-dihydropyran-4-one.
What is the SMILES notation for 3,6-ditert-butyl-2,3-dihydropyran-4-one?
The canonical SMILES for 3,6-ditert-butyl-2,3-dihydropyran-4-one is CC(C)(C)C1=CC(=O)C(C(C)(C)C)CO1.
What is the InChIKey of 3,6-ditert-butyl-2,3-dihydropyran-4-one?
The InChIKey is MUSMAZHSOGLKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-12(2,3)9-8-15-11(7-10(9)14)13(4,5)6/h7,9H,8H2,1-6H3.
What are the key properties of 3,6-ditert-butyl-2,3-dihydropyran-4-one?
3,6-ditert-butyl-2,3-dihydropyran-4-one has a molecular weight of 210.32 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-2,3-dihydropyran-4-one is sourced from PubChem (CID 21307157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).