6-tert-butyl-2,2-dimethyl-3H-pyran-4-one

C11H18O2 — CID 11084516

IUPAC6-tert-butyl-2,2-dimethyl-3H-pyran-4-one
SMILESCC1(C)CC(=O)C=C(C(C)(C)C)O1
InChIInChI=1S/C11H18O2/c1-10(2,3)9-6-8(12)7-11(4,5)13-9/h6H,7H2,1-5H3
InChIKeyXHKJGSWARUEEEM-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.68
Rot. Bonds

About 6-tert-butyl-2,2-dimethyl-3H-pyran-4-one

6-tert-butyl-2,2-dimethyl-3H-pyran-4-one (PubChem CID 11084516) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 6-tert-butyl-2,2-dimethyl-3H-pyran-4-one.

Molecular Properties

Compound Name6-tert-butyl-2,2-dimethyl-3H-pyran-4-one
PubChem CID11084516
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name6-tert-butyl-2,2-dimethyl-3H-pyran-4-one
SMILESCC1(C)CC(=O)C=C(C(C)(C)C)O1
InChIInChI=1S/C11H18O2/c1-10(2,3)9-6-8(12)7-11(4,5)13-9/h6H,7H2,1-5H3
InChIKeyXHKJGSWARUEEEM-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2,2-dimethyl-3H-pyran-4-one?
The IUPAC name of 6-tert-butyl-2,2-dimethyl-3H-pyran-4-one (CID 11084516) is 6-tert-butyl-2,2-dimethyl-3H-pyran-4-one.
What is the SMILES notation for 6-tert-butyl-2,2-dimethyl-3H-pyran-4-one?
The canonical SMILES for 6-tert-butyl-2,2-dimethyl-3H-pyran-4-one is CC1(C)CC(=O)C=C(C(C)(C)C)O1.
What is the InChIKey of 6-tert-butyl-2,2-dimethyl-3H-pyran-4-one?
The InChIKey is XHKJGSWARUEEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-10(2,3)9-6-8(12)7-11(4,5)13-9/h6H,7H2,1-5H3.
What are the key properties of 6-tert-butyl-2,2-dimethyl-3H-pyran-4-one?
6-tert-butyl-2,2-dimethyl-3H-pyran-4-one has a molecular weight of 182.26 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2,2-dimethyl-3H-pyran-4-one is sourced from PubChem (CID 11084516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).