4-ethyl-6-oxopyran-3-carbaldehyde

C8H8O3 — CID 143333002

IUPAC4-ethyl-6-oxopyran-3-carbaldehyde
SMILESCCc1cc(=O)occ1C=O
InChIInChI=1S/C8H8O3/c1-2-6-3-8(10)11-5-7(6)4-9/h3-5H,2H2,1H3
InChIKeyMPTUWUIRGDCVCR-UHFFFAOYSA-N
MW152.15 g/mol
LogP1.01
Rot. Bonds2

About 4-ethyl-6-oxopyran-3-carbaldehyde

4-ethyl-6-oxopyran-3-carbaldehyde (PubChem CID 143333002) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is 4-ethyl-6-oxopyran-3-carbaldehyde.

Molecular Properties

Compound Name4-ethyl-6-oxopyran-3-carbaldehyde
PubChem CID143333002
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name4-ethyl-6-oxopyran-3-carbaldehyde
SMILESCCc1cc(=O)occ1C=O
InChIInChI=1S/C8H8O3/c1-2-6-3-8(10)11-5-7(6)4-9/h3-5H,2H2,1H3
InChIKeyMPTUWUIRGDCVCR-UHFFFAOYSA-N
XLogP1.01
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-oxopyran-3-carbaldehyde?
The IUPAC name of 4-ethyl-6-oxopyran-3-carbaldehyde (CID 143333002) is 4-ethyl-6-oxopyran-3-carbaldehyde.
What is the SMILES notation for 4-ethyl-6-oxopyran-3-carbaldehyde?
The canonical SMILES for 4-ethyl-6-oxopyran-3-carbaldehyde is CCc1cc(=O)occ1C=O.
What is the InChIKey of 4-ethyl-6-oxopyran-3-carbaldehyde?
The InChIKey is MPTUWUIRGDCVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c1-2-6-3-8(10)11-5-7(6)4-9/h3-5H,2H2,1H3.
What are the key properties of 4-ethyl-6-oxopyran-3-carbaldehyde?
4-ethyl-6-oxopyran-3-carbaldehyde has a molecular weight of 152.15 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-oxopyran-3-carbaldehyde is sourced from PubChem (CID 143333002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).