4,5-dimethylfuran-2-carbaldehyde

C7H8O2 — CID 643406

IUPAC4,5-dimethylfuran-2-carbaldehyde
SMILESCc1cc(C=O)oc1C
InChIInChI=1S/C7H8O2/c1-5-3-7(4-8)9-6(5)2/h3-4H,1-2H3
InChIKeyJPTPEPVCVXGNJM-UHFFFAOYSA-N
MW124.14 g/mol
LogP1.71
Rot. Bonds1

About 4,5-dimethylfuran-2-carbaldehyde

4,5-dimethylfuran-2-carbaldehyde (PubChem CID 643406) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is 4,5-dimethylfuran-2-carbaldehyde.

Molecular Properties

Compound Name4,5-dimethylfuran-2-carbaldehyde
PubChem CID643406
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name4,5-dimethylfuran-2-carbaldehyde
SMILESCc1cc(C=O)oc1C
InChIInChI=1S/C7H8O2/c1-5-3-7(4-8)9-6(5)2/h3-4H,1-2H3
InChIKeyJPTPEPVCVXGNJM-UHFFFAOYSA-N
XLogP1.71
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 51.71
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 4,5-dimethylfuran-2-carbaldehyde?
The IUPAC name of 4,5-dimethylfuran-2-carbaldehyde (CID 643406) is 4,5-dimethylfuran-2-carbaldehyde.
What is the SMILES notation for 4,5-dimethylfuran-2-carbaldehyde?
The canonical SMILES for 4,5-dimethylfuran-2-carbaldehyde is Cc1cc(C=O)oc1C.
What is the InChIKey of 4,5-dimethylfuran-2-carbaldehyde?
The InChIKey is JPTPEPVCVXGNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c1-5-3-7(4-8)9-6(5)2/h3-4H,1-2H3.
What are the key properties of 4,5-dimethylfuran-2-carbaldehyde?
4,5-dimethylfuran-2-carbaldehyde has a molecular weight of 124.14 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethylfuran-2-carbaldehyde is sourced from PubChem (CID 643406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).