2-(3,4-dimethoxy-5-oxofuran-2-ylidene)acetaldehyde

C8H8O5 — CID 2747727

IUPAC2-(3,4-dimethoxy-5-oxofuran-2-ylidene)acetaldehyde
SMILESCOC1=C(OC)C(=CC=O)OC1=O
InChIInChI=1S/C8H8O5/c1-11-6-5(3-4-9)13-8(10)7(6)12-2/h3-4H,1-2H3
InChIKeyJXTXXNZVWUHMIQ-UHFFFAOYSA-N
MW184.15 g/mol
LogP0.13
Rot. Bonds3

About 2-(3,4-dimethoxy-5-oxofuran-2-ylidene)acetaldehyde

2-(3,4-dimethoxy-5-oxofuran-2-ylidene)acetaldehyde (PubChem CID 2747727) has the molecular formula C8H8O5 and a molecular weight of 184.15 g/mol. Its IUPAC name is 2-(3,4-dimethoxy-5-oxofuran-2-ylidene)acetaldehyde.

Molecular Properties

Compound Name2-(3,4-dimethoxy-5-oxofuran-2-ylidene)acetaldehyde
PubChem CID2747727
Molecular FormulaC8H8O5
Molecular Weight184.15 g/mol
Exact Mass184.04
IUPAC Name2-(3,4-dimethoxy-5-oxofuran-2-ylidene)acetaldehyde
SMILESCOC1=C(OC)C(=CC=O)OC1=O
InChIInChI=1S/C8H8O5/c1-11-6-5(3-4-9)13-8(10)7(6)12-2/h3-4H,1-2H3
InChIKeyJXTXXNZVWUHMIQ-UHFFFAOYSA-N
XLogP0.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxy-5-oxofuran-2-ylidene)acetaldehyde?
The IUPAC name of 2-(3,4-dimethoxy-5-oxofuran-2-ylidene)acetaldehyde (CID 2747727) is 2-(3,4-dimethoxy-5-oxofuran-2-ylidene)acetaldehyde.
What is the SMILES notation for 2-(3,4-dimethoxy-5-oxofuran-2-ylidene)acetaldehyde?
The canonical SMILES for 2-(3,4-dimethoxy-5-oxofuran-2-ylidene)acetaldehyde is COC1=C(OC)C(=CC=O)OC1=O.
What is the InChIKey of 2-(3,4-dimethoxy-5-oxofuran-2-ylidene)acetaldehyde?
The InChIKey is JXTXXNZVWUHMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5/c1-11-6-5(3-4-9)13-8(10)7(6)12-2/h3-4H,1-2H3.
What are the key properties of 2-(3,4-dimethoxy-5-oxofuran-2-ylidene)acetaldehyde?
2-(3,4-dimethoxy-5-oxofuran-2-ylidene)acetaldehyde has a molecular weight of 184.15 g/mol, XLogP of 0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxy-5-oxofuran-2-ylidene)acetaldehyde is sourced from PubChem (CID 2747727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).