4-(diethoxyphosphorylmethyl)-5-methylfuran-2-carboxylic acid

C11H17O6P — CID 125492347

IUPAC4-(diethoxyphosphorylmethyl)-5-methylfuran-2-carboxylic acid
SMILESCCOP(=O)(Cc1cc(C(=O)O)oc1C)OCC
InChIInChI=1S/C11H17O6P/c1-4-15-18(14,16-5-2)7-9-6-10(11(12)13)17-8(9)3/h6H,4-5,7H2,1-3H3,(H,12,13)
InChIKeyVJXQBQWVLWPQHE-UHFFFAOYSA-N
MW276.22 g/mol
LogP3.05
Rot. Bonds7

About 4-(diethoxyphosphorylmethyl)-5-methylfuran-2-carboxylic acid

4-(diethoxyphosphorylmethyl)-5-methylfuran-2-carboxylic acid (PubChem CID 125492347) has the molecular formula C11H17O6P and a molecular weight of 276.22 g/mol. Its IUPAC name is 4-(diethoxyphosphorylmethyl)-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-(diethoxyphosphorylmethyl)-5-methylfuran-2-carboxylic acid
PubChem CID125492347
Molecular FormulaC11H17O6P
Molecular Weight276.22 g/mol
Exact Mass276.08
IUPAC Name4-(diethoxyphosphorylmethyl)-5-methylfuran-2-carboxylic acid
SMILESCCOP(=O)(Cc1cc(C(=O)O)oc1C)OCC
InChIInChI=1S/C11H17O6P/c1-4-15-18(14,16-5-2)7-9-6-10(11(12)13)17-8(9)3/h6H,4-5,7H2,1-3H3,(H,12,13)
InChIKeyVJXQBQWVLWPQHE-UHFFFAOYSA-N
XLogP3.05
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(diethoxyphosphorylmethyl)-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-(diethoxyphosphorylmethyl)-5-methylfuran-2-carboxylic acid (CID 125492347) is 4-(diethoxyphosphorylmethyl)-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-(diethoxyphosphorylmethyl)-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-(diethoxyphosphorylmethyl)-5-methylfuran-2-carboxylic acid is CCOP(=O)(Cc1cc(C(=O)O)oc1C)OCC.
What is the InChIKey of 4-(diethoxyphosphorylmethyl)-5-methylfuran-2-carboxylic acid?
The InChIKey is VJXQBQWVLWPQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17O6P/c1-4-15-18(14,16-5-2)7-9-6-10(11(12)13)17-8(9)3/h6H,4-5,7H2,1-3H3,(H,12,13).
What are the key properties of 4-(diethoxyphosphorylmethyl)-5-methylfuran-2-carboxylic acid?
4-(diethoxyphosphorylmethyl)-5-methylfuran-2-carboxylic acid has a molecular weight of 276.22 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethoxyphosphorylmethyl)-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 125492347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).