2,5-diethyl-2-hydroxy-4-propanoylfuran-3-one

C11H16O4 — CID 102025743

IUPAC2,5-diethyl-2-hydroxy-4-propanoylfuran-3-one
SMILESCCC(=O)C1=C(CC)OC(O)(CC)C1=O
InChIInChI=1S/C11H16O4/c1-4-7(12)9-8(5-2)15-11(14,6-3)10(9)13/h14H,4-6H2,1-3H3
InChIKeyYHCJNIYEXRXPPV-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.33
Rot. Bonds4

About 2,5-diethyl-2-hydroxy-4-propanoylfuran-3-one

2,5-diethyl-2-hydroxy-4-propanoylfuran-3-one (PubChem CID 102025743) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 2,5-diethyl-2-hydroxy-4-propanoylfuran-3-one.

Molecular Properties

Compound Name2,5-diethyl-2-hydroxy-4-propanoylfuran-3-one
PubChem CID102025743
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name2,5-diethyl-2-hydroxy-4-propanoylfuran-3-one
SMILESCCC(=O)C1=C(CC)OC(O)(CC)C1=O
InChIInChI=1S/C11H16O4/c1-4-7(12)9-8(5-2)15-11(14,6-3)10(9)13/h14H,4-6H2,1-3H3
InChIKeyYHCJNIYEXRXPPV-UHFFFAOYSA-N
XLogP1.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-diethyl-2-hydroxy-4-propanoylfuran-3-one?
The IUPAC name of 2,5-diethyl-2-hydroxy-4-propanoylfuran-3-one (CID 102025743) is 2,5-diethyl-2-hydroxy-4-propanoylfuran-3-one.
What is the SMILES notation for 2,5-diethyl-2-hydroxy-4-propanoylfuran-3-one?
The canonical SMILES for 2,5-diethyl-2-hydroxy-4-propanoylfuran-3-one is CCC(=O)C1=C(CC)OC(O)(CC)C1=O.
What is the InChIKey of 2,5-diethyl-2-hydroxy-4-propanoylfuran-3-one?
The InChIKey is YHCJNIYEXRXPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-4-7(12)9-8(5-2)15-11(14,6-3)10(9)13/h14H,4-6H2,1-3H3.
What are the key properties of 2,5-diethyl-2-hydroxy-4-propanoylfuran-3-one?
2,5-diethyl-2-hydroxy-4-propanoylfuran-3-one has a molecular weight of 212.24 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diethyl-2-hydroxy-4-propanoylfuran-3-one is sourced from PubChem (CID 102025743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).