2,5-diethyl-3-oxo-4H-pyran-2-carbaldehyde

C10H14O3 — CID 88667268

IUPAC2,5-diethyl-3-oxo-4H-pyran-2-carbaldehyde
SMILESCCC1=COC(C=O)(CC)C(=O)C1
InChIInChI=1S/C10H14O3/c1-3-8-5-9(12)10(4-2,7-11)13-6-8/h6-7H,3-5H2,1-2H3
InChIKeyJNPJWDIZRFWHOH-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.62
Rot. Bonds3

About 2,5-diethyl-3-oxo-4H-pyran-2-carbaldehyde

2,5-diethyl-3-oxo-4H-pyran-2-carbaldehyde (PubChem CID 88667268) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2,5-diethyl-3-oxo-4H-pyran-2-carbaldehyde.

Molecular Properties

Compound Name2,5-diethyl-3-oxo-4H-pyran-2-carbaldehyde
PubChem CID88667268
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name2,5-diethyl-3-oxo-4H-pyran-2-carbaldehyde
SMILESCCC1=COC(C=O)(CC)C(=O)C1
InChIInChI=1S/C10H14O3/c1-3-8-5-9(12)10(4-2,7-11)13-6-8/h6-7H,3-5H2,1-2H3
InChIKeyJNPJWDIZRFWHOH-UHFFFAOYSA-N
XLogP1.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-diethyl-3-oxo-4H-pyran-2-carbaldehyde?
The IUPAC name of 2,5-diethyl-3-oxo-4H-pyran-2-carbaldehyde (CID 88667268) is 2,5-diethyl-3-oxo-4H-pyran-2-carbaldehyde.
What is the SMILES notation for 2,5-diethyl-3-oxo-4H-pyran-2-carbaldehyde?
The canonical SMILES for 2,5-diethyl-3-oxo-4H-pyran-2-carbaldehyde is CCC1=COC(C=O)(CC)C(=O)C1.
What is the InChIKey of 2,5-diethyl-3-oxo-4H-pyran-2-carbaldehyde?
The InChIKey is JNPJWDIZRFWHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-3-8-5-9(12)10(4-2,7-11)13-6-8/h6-7H,3-5H2,1-2H3.
What are the key properties of 2,5-diethyl-3-oxo-4H-pyran-2-carbaldehyde?
2,5-diethyl-3-oxo-4H-pyran-2-carbaldehyde has a molecular weight of 182.22 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diethyl-3-oxo-4H-pyran-2-carbaldehyde is sourced from PubChem (CID 88667268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).