ethyl 2-(2-formyl-4-methoxy-6-oxopyran-3-yl)acetate

C11H12O6 — CID 14594782

IUPACethyl 2-(2-formyl-4-methoxy-6-oxopyran-3-yl)acetate
SMILESCCOC(=O)Cc1c(OC)cc(=O)oc1C=O
InChIInChI=1S/C11H12O6/c1-3-16-10(13)4-7-8(15-2)5-11(14)17-9(7)6-12/h5-6H,3-4H2,1-2H3
InChIKeyMJUAISVPGJDBFQ-UHFFFAOYSA-N
MW240.21 g/mol
LogP0.57
Rot. Bonds5

About ethyl 2-(2-formyl-4-methoxy-6-oxopyran-3-yl)acetate

ethyl 2-(2-formyl-4-methoxy-6-oxopyran-3-yl)acetate (PubChem CID 14594782) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is ethyl 2-(2-formyl-4-methoxy-6-oxopyran-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-formyl-4-methoxy-6-oxopyran-3-yl)acetate
PubChem CID14594782
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Nameethyl 2-(2-formyl-4-methoxy-6-oxopyran-3-yl)acetate
SMILESCCOC(=O)Cc1c(OC)cc(=O)oc1C=O
InChIInChI=1S/C11H12O6/c1-3-16-10(13)4-7-8(15-2)5-11(14)17-9(7)6-12/h5-6H,3-4H2,1-2H3
InChIKeyMJUAISVPGJDBFQ-UHFFFAOYSA-N
XLogP0.57
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-(2-formyl-4-methoxy-6-oxopyran-3-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-formyl-4-methoxy-6-oxopyran-3-yl)acetate?
The IUPAC name of ethyl 2-(2-formyl-4-methoxy-6-oxopyran-3-yl)acetate (CID 14594782) is ethyl 2-(2-formyl-4-methoxy-6-oxopyran-3-yl)acetate.
What is the SMILES notation for ethyl 2-(2-formyl-4-methoxy-6-oxopyran-3-yl)acetate?
The canonical SMILES for ethyl 2-(2-formyl-4-methoxy-6-oxopyran-3-yl)acetate is CCOC(=O)Cc1c(OC)cc(=O)oc1C=O.
What is the InChIKey of ethyl 2-(2-formyl-4-methoxy-6-oxopyran-3-yl)acetate?
The InChIKey is MJUAISVPGJDBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6/c1-3-16-10(13)4-7-8(15-2)5-11(14)17-9(7)6-12/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(2-formyl-4-methoxy-6-oxopyran-3-yl)acetate?
ethyl 2-(2-formyl-4-methoxy-6-oxopyran-3-yl)acetate has a molecular weight of 240.21 g/mol, XLogP of 0.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-formyl-4-methoxy-6-oxopyran-3-yl)acetate is sourced from PubChem (CID 14594782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).