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

C14H18O8 — CID 44569947

IUPAC2-[2-(2-hydroxyethoxy)ethoxy]ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1cc(=O)c(O)co1)OCCOCCOCCO
InChIInChI=1S/C14H18O8/c15-3-4-19-5-6-20-7-8-21-14(18)2-1-11-9-12(16)13(17)10-22-11/h1-2,9-10,15,17H,3-8H2/b2-1+
InChIKeyLSUFTONRUDMSGW-OWOJBTEDSA-N
MW314.29 g/mol
LogP-0.07
Rot. Bonds10

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

2-[2-(2-hydroxyethoxy)ethoxy]ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate (PubChem CID 44569947) has the molecular formula C14H18O8 and a molecular weight of 314.29 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name2-[2-(2-hydroxyethoxy)ethoxy]ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate
PubChem CID44569947
Molecular FormulaC14H18O8
Molecular Weight314.29 g/mol
Exact Mass314.10
IUPAC Name2-[2-(2-hydroxyethoxy)ethoxy]ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1cc(=O)c(O)co1)OCCOCCOCCO
InChIInChI=1S/C14H18O8/c15-3-4-19-5-6-20-7-8-21-14(18)2-1-11-9-12(16)13(17)10-22-11/h1-2,9-10,15,17H,3-8H2/b2-1+
InChIKeyLSUFTONRUDMSGW-OWOJBTEDSA-N
XLogP-0.07
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(2-hydroxyethoxy)ethoxy]ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate?
The IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate (CID 44569947) is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate.
What is the SMILES notation for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate?
The canonical SMILES for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate is O=C(/C=C/c1cc(=O)c(O)co1)OCCOCCOCCO.
What is the InChIKey of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate?
The InChIKey is LSUFTONRUDMSGW-OWOJBTEDSA-N. The full InChI is InChI=1S/C14H18O8/c15-3-4-19-5-6-20-7-8-21-14(18)2-1-11-9-12(16)13(17)10-22-11/h1-2,9-10,15,17H,3-8H2/b2-1+.
What are the key properties of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate?
2-[2-(2-hydroxyethoxy)ethoxy]ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate has a molecular weight of 314.29 g/mol, XLogP of -0.07, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (E)-3-(5-hydroxy-4-oxopyran-2-yl)prop-2-enoate is sourced from PubChem (CID 44569947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).