ethyl 2-diethoxyphosphoryl-3-(furan-2-yl)-3-oxopropanoate

C13H19O7P — CID 10591620

IUPACethyl 2-diethoxyphosphoryl-3-(furan-2-yl)-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)c1ccco1)P(=O)(OCC)OCC
InChIInChI=1S/C13H19O7P/c1-4-17-13(15)12(11(14)10-8-7-9-18-10)21(16,19-5-2)20-6-3/h7-9,12H,4-6H2,1-3H3
InChIKeyVZWLQMIYCDZBTF-UHFFFAOYSA-N
MW318.26 g/mol
LogP2.66
Rot. Bonds9

About ethyl 2-diethoxyphosphoryl-3-(furan-2-yl)-3-oxopropanoate

ethyl 2-diethoxyphosphoryl-3-(furan-2-yl)-3-oxopropanoate (PubChem CID 10591620) has the molecular formula C13H19O7P and a molecular weight of 318.26 g/mol. Its IUPAC name is ethyl 2-diethoxyphosphoryl-3-(furan-2-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-diethoxyphosphoryl-3-(furan-2-yl)-3-oxopropanoate
PubChem CID10591620
Molecular FormulaC13H19O7P
Molecular Weight318.26 g/mol
Exact Mass318.09
IUPAC Nameethyl 2-diethoxyphosphoryl-3-(furan-2-yl)-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)c1ccco1)P(=O)(OCC)OCC
InChIInChI=1S/C13H19O7P/c1-4-17-13(15)12(11(14)10-8-7-9-18-10)21(16,19-5-2)20-6-3/h7-9,12H,4-6H2,1-3H3
InChIKeyVZWLQMIYCDZBTF-UHFFFAOYSA-N
XLogP2.66
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-diethoxyphosphoryl-3-(furan-2-yl)-3-oxopropanoate?
The IUPAC name of ethyl 2-diethoxyphosphoryl-3-(furan-2-yl)-3-oxopropanoate (CID 10591620) is ethyl 2-diethoxyphosphoryl-3-(furan-2-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-diethoxyphosphoryl-3-(furan-2-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-diethoxyphosphoryl-3-(furan-2-yl)-3-oxopropanoate is CCOC(=O)C(C(=O)c1ccco1)P(=O)(OCC)OCC.
What is the InChIKey of ethyl 2-diethoxyphosphoryl-3-(furan-2-yl)-3-oxopropanoate?
The InChIKey is VZWLQMIYCDZBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19O7P/c1-4-17-13(15)12(11(14)10-8-7-9-18-10)21(16,19-5-2)20-6-3/h7-9,12H,4-6H2,1-3H3.
What are the key properties of ethyl 2-diethoxyphosphoryl-3-(furan-2-yl)-3-oxopropanoate?
ethyl 2-diethoxyphosphoryl-3-(furan-2-yl)-3-oxopropanoate has a molecular weight of 318.26 g/mol, XLogP of 2.66, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diethoxyphosphoryl-3-(furan-2-yl)-3-oxopropanoate is sourced from PubChem (CID 10591620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).