2-methoxyethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate

C11H12O6 — CID 44570635

IUPAC2-methoxyethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate
SMILESCOCCOC(=O)/C=C/c1cc(=O)c(O)co1
InChIInChI=1S/C11H12O6/c1-15-4-5-16-11(14)3-2-8-6-9(12)10(13)7-17-8/h2-3,6-7,13H,4-5H2,1H3/b3-2+
InChIKeyWYQCETVWZSXAHG-NSCUHMNNSA-N
MW240.21 g/mol
LogP0.55
Rot. Bonds5

About 2-methoxyethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate

2-methoxyethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate (PubChem CID 44570635) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is 2-methoxyethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name2-methoxyethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate
PubChem CID44570635
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Name2-methoxyethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate
SMILESCOCCOC(=O)/C=C/c1cc(=O)c(O)co1
InChIInChI=1S/C11H12O6/c1-15-4-5-16-11(14)3-2-8-6-9(12)10(13)7-17-8/h2-3,6-7,13H,4-5H2,1H3/b3-2+
InChIKeyWYQCETVWZSXAHG-NSCUHMNNSA-N
XLogP0.55
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-methoxyethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate?
The IUPAC name of 2-methoxyethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate (CID 44570635) is 2-methoxyethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate.
What is the SMILES notation for 2-methoxyethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate?
The canonical SMILES for 2-methoxyethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate is COCCOC(=O)/C=C/c1cc(=O)c(O)co1.
What is the InChIKey of 2-methoxyethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate?
The InChIKey is WYQCETVWZSXAHG-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H12O6/c1-15-4-5-16-11(14)3-2-8-6-9(12)10(13)7-17-8/h2-3,6-7,13H,4-5H2,1H3/b3-2+.
What are the key properties of 2-methoxyethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate?
2-methoxyethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate has a molecular weight of 240.21 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate is sourced from PubChem (CID 44570635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).