2,2-diethoxy-3,6-dimethyl-3H-pyran-4-one

C11H18O4 — CID 13148539

IUPAC2,2-diethoxy-3,6-dimethyl-3H-pyran-4-one
SMILESCCOC1(OCC)OC(C)=CC(=O)C1C
InChIInChI=1S/C11H18O4/c1-5-13-11(14-6-2)9(4)10(12)7-8(3)15-11/h7,9H,5-6H2,1-4H3
InChIKeyXBKSWDSFGFAOON-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.85
Rot. Bonds4

About 2,2-diethoxy-3,6-dimethyl-3H-pyran-4-one

2,2-diethoxy-3,6-dimethyl-3H-pyran-4-one (PubChem CID 13148539) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2,2-diethoxy-3,6-dimethyl-3H-pyran-4-one.

Molecular Properties

Compound Name2,2-diethoxy-3,6-dimethyl-3H-pyran-4-one
PubChem CID13148539
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name2,2-diethoxy-3,6-dimethyl-3H-pyran-4-one
SMILESCCOC1(OCC)OC(C)=CC(=O)C1C
InChIInChI=1S/C11H18O4/c1-5-13-11(14-6-2)9(4)10(12)7-8(3)15-11/h7,9H,5-6H2,1-4H3
InChIKeyXBKSWDSFGFAOON-UHFFFAOYSA-N
XLogP1.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxy-3,6-dimethyl-3H-pyran-4-one?
The IUPAC name of 2,2-diethoxy-3,6-dimethyl-3H-pyran-4-one (CID 13148539) is 2,2-diethoxy-3,6-dimethyl-3H-pyran-4-one.
What is the SMILES notation for 2,2-diethoxy-3,6-dimethyl-3H-pyran-4-one?
The canonical SMILES for 2,2-diethoxy-3,6-dimethyl-3H-pyran-4-one is CCOC1(OCC)OC(C)=CC(=O)C1C.
What is the InChIKey of 2,2-diethoxy-3,6-dimethyl-3H-pyran-4-one?
The InChIKey is XBKSWDSFGFAOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-13-11(14-6-2)9(4)10(12)7-8(3)15-11/h7,9H,5-6H2,1-4H3.
What are the key properties of 2,2-diethoxy-3,6-dimethyl-3H-pyran-4-one?
2,2-diethoxy-3,6-dimethyl-3H-pyran-4-one has a molecular weight of 214.26 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxy-3,6-dimethyl-3H-pyran-4-one is sourced from PubChem (CID 13148539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).