4-oxo-2,3-dihydropyran-5-carbaldehyde

C6H6O3 — CID 20623870

IUPAC4-oxo-2,3-dihydropyran-5-carbaldehyde
SMILESO=CC1=COCCC1=O
InChIInChI=1S/C6H6O3/c7-3-5-4-9-2-1-6(5)8/h3-4H,1-2H2
InChIKeyHCEROBBJNONWAN-UHFFFAOYSA-N
MW126.11 g/mol
LogP0.06
Rot. Bonds1

About 4-oxo-2,3-dihydropyran-5-carbaldehyde

4-oxo-2,3-dihydropyran-5-carbaldehyde (PubChem CID 20623870) has the molecular formula C6H6O3 and a molecular weight of 126.11 g/mol. Its IUPAC name is 4-oxo-2,3-dihydropyran-5-carbaldehyde.

Molecular Properties

Compound Name4-oxo-2,3-dihydropyran-5-carbaldehyde
PubChem CID20623870
Molecular FormulaC6H6O3
Molecular Weight126.11 g/mol
Exact Mass126.03
IUPAC Name4-oxo-2,3-dihydropyran-5-carbaldehyde
SMILESO=CC1=COCCC1=O
InChIInChI=1S/C6H6O3/c7-3-5-4-9-2-1-6(5)8/h3-4H,1-2H2
InChIKeyHCEROBBJNONWAN-UHFFFAOYSA-N
XLogP0.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-2,3-dihydropyran-5-carbaldehyde?
The IUPAC name of 4-oxo-2,3-dihydropyran-5-carbaldehyde (CID 20623870) is 4-oxo-2,3-dihydropyran-5-carbaldehyde.
What is the SMILES notation for 4-oxo-2,3-dihydropyran-5-carbaldehyde?
The canonical SMILES for 4-oxo-2,3-dihydropyran-5-carbaldehyde is O=CC1=COCCC1=O.
What is the InChIKey of 4-oxo-2,3-dihydropyran-5-carbaldehyde?
The InChIKey is HCEROBBJNONWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3/c7-3-5-4-9-2-1-6(5)8/h3-4H,1-2H2.
What are the key properties of 4-oxo-2,3-dihydropyran-5-carbaldehyde?
4-oxo-2,3-dihydropyran-5-carbaldehyde has a molecular weight of 126.11 g/mol, XLogP of 0.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2,3-dihydropyran-5-carbaldehyde is sourced from PubChem (CID 20623870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).