4-methylfuran-2-carbaldehyde

C6H6O2 — CID 526950

IUPAC4-methylfuran-2-carbaldehyde
SMILESCc1coc(C=O)c1
InChIInChI=1S/C6H6O2/c1-5-2-6(3-7)8-4-5/h2-4H,1H3
InChIKeyBLHZUMDWLLFLJC-UHFFFAOYSA-N
MW110.11 g/mol
LogP1.40
Rot. Bonds1

About 4-methylfuran-2-carbaldehyde

4-methylfuran-2-carbaldehyde (PubChem CID 526950) has the molecular formula C6H6O2 and a molecular weight of 110.11 g/mol. Its IUPAC name is 4-methylfuran-2-carbaldehyde.

Molecular Properties

Compound Name4-methylfuran-2-carbaldehyde
PubChem CID526950
Molecular FormulaC6H6O2
Molecular Weight110.11 g/mol
Exact Mass110.04
IUPAC Name4-methylfuran-2-carbaldehyde
SMILESCc1coc(C=O)c1
InChIInChI=1S/C6H6O2/c1-5-2-6(3-7)8-4-5/h2-4H,1H3
InChIKeyBLHZUMDWLLFLJC-UHFFFAOYSA-N
XLogP1.40
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.11
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methylfuran-2-carbaldehyde?
The IUPAC name of 4-methylfuran-2-carbaldehyde (CID 526950) is 4-methylfuran-2-carbaldehyde.
What is the SMILES notation for 4-methylfuran-2-carbaldehyde?
The canonical SMILES for 4-methylfuran-2-carbaldehyde is Cc1coc(C=O)c1.
What is the InChIKey of 4-methylfuran-2-carbaldehyde?
The InChIKey is BLHZUMDWLLFLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2/c1-5-2-6(3-7)8-4-5/h2-4H,1H3.
What are the key properties of 4-methylfuran-2-carbaldehyde?
4-methylfuran-2-carbaldehyde has a molecular weight of 110.11 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylfuran-2-carbaldehyde is sourced from PubChem (CID 526950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).