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

C12H14O7 — CID 25181465

IUPAC2-(2-hydroxyethoxy)ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1cc(=O)c(O)co1)OCCOCCO
InChIInChI=1S/C12H14O7/c13-3-4-17-5-6-18-12(16)2-1-9-7-10(14)11(15)8-19-9/h1-2,7-8,13,15H,3-6H2/b2-1+
InChIKeyOOVRONPVEIRCCC-OWOJBTEDSA-N
MW270.24 g/mol
LogP-0.09
Rot. Bonds7

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

2-(2-hydroxyethoxy)ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate (PubChem CID 25181465) has the molecular formula C12H14O7 and a molecular weight of 270.24 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate
PubChem CID25181465
Molecular FormulaC12H14O7
Molecular Weight270.24 g/mol
Exact Mass270.07
IUPAC Name2-(2-hydroxyethoxy)ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1cc(=O)c(O)co1)OCCOCCO
InChIInChI=1S/C12H14O7/c13-3-4-17-5-6-18-12(16)2-1-9-7-10(14)11(15)8-19-9/h1-2,7-8,13,15H,3-6H2/b2-1+
InChIKeyOOVRONPVEIRCCC-OWOJBTEDSA-N
XLogP-0.09
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
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-hydroxyethoxy)ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate?
The IUPAC name of 2-(2-hydroxyethoxy)ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate (CID 25181465) is 2-(2-hydroxyethoxy)ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate.
What is the SMILES notation for 2-(2-hydroxyethoxy)ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate?
The canonical SMILES for 2-(2-hydroxyethoxy)ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate is O=C(/C=C/c1cc(=O)c(O)co1)OCCOCCO.
What is the InChIKey of 2-(2-hydroxyethoxy)ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate?
The InChIKey is OOVRONPVEIRCCC-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H14O7/c13-3-4-17-5-6-18-12(16)2-1-9-7-10(14)11(15)8-19-9/h1-2,7-8,13,15H,3-6H2/b2-1+.
What are the key properties of 2-(2-hydroxyethoxy)ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate?
2-(2-hydroxyethoxy)ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate has a molecular weight of 270.24 g/mol, XLogP of -0.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate is sourced from PubChem (CID 25181465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).