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

C13H16O7 — CID 25181456

IUPAC2-(2-methoxyethoxy)ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate
SMILESCOCCOCCOC(=O)/C=C/c1cc(=O)c(O)co1
InChIInChI=1S/C13H16O7/c1-17-4-5-18-6-7-19-13(16)3-2-10-8-11(14)12(15)9-20-10/h2-3,8-9,15H,4-7H2,1H3/b3-2+
InChIKeyZSRGSEBDMREOGG-NSCUHMNNSA-N
MW284.26 g/mol
LogP0.56
Rot. Bonds8

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

2-(2-methoxyethoxy)ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate (PubChem CID 25181456) has the molecular formula C13H16O7 and a molecular weight of 284.26 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name2-(2-methoxyethoxy)ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate
PubChem CID25181456
Molecular FormulaC13H16O7
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Name2-(2-methoxyethoxy)ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate
SMILESCOCCOCCOC(=O)/C=C/c1cc(=O)c(O)co1
InChIInChI=1S/C13H16O7/c1-17-4-5-18-6-7-19-13(16)3-2-10-8-11(14)12(15)9-20-10/h2-3,8-9,15H,4-7H2,1H3/b3-2+
InChIKeyZSRGSEBDMREOGG-NSCUHMNNSA-N
XLogP0.56
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-methoxyethoxy)ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate?
The IUPAC name of 2-(2-methoxyethoxy)ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate (CID 25181456) is 2-(2-methoxyethoxy)ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate.
What is the SMILES notation for 2-(2-methoxyethoxy)ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate?
The canonical SMILES for 2-(2-methoxyethoxy)ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate is COCCOCCOC(=O)/C=C/c1cc(=O)c(O)co1.
What is the InChIKey of 2-(2-methoxyethoxy)ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate?
The InChIKey is ZSRGSEBDMREOGG-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H16O7/c1-17-4-5-18-6-7-19-13(16)3-2-10-8-11(14)12(15)9-20-10/h2-3,8-9,15H,4-7H2,1H3/b3-2+.
What are the key properties of 2-(2-methoxyethoxy)ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate?
2-(2-methoxyethoxy)ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate has a molecular weight of 284.26 g/mol, XLogP of 0.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate is sourced from PubChem (CID 25181456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).