4-dimethoxyphosphoryl-3-methylbut-2-enoic acid

C7H13O5P — CID 56626218

IUPAC4-dimethoxyphosphoryl-3-methylbut-2-enoic acid
SMILESCOP(=O)(CC(C)=CC(=O)O)OC
InChIInChI=1S/C7H13O5P/c1-6(4-7(8)9)5-13(10,11-2)12-3/h4H,5H2,1-3H3,(H,8,9)
InChIKeyBANXGEZCQPXSCS-UHFFFAOYSA-N
MW208.15 g/mol
LogP1.50
Rot. Bonds5

About 4-dimethoxyphosphoryl-3-methylbut-2-enoic acid

4-dimethoxyphosphoryl-3-methylbut-2-enoic acid (PubChem CID 56626218) has the molecular formula C7H13O5P and a molecular weight of 208.15 g/mol. Its IUPAC name is 4-dimethoxyphosphoryl-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-dimethoxyphosphoryl-3-methylbut-2-enoic acid
PubChem CID56626218
Molecular FormulaC7H13O5P
Molecular Weight208.15 g/mol
Exact Mass208.05
IUPAC Name4-dimethoxyphosphoryl-3-methylbut-2-enoic acid
SMILESCOP(=O)(CC(C)=CC(=O)O)OC
InChIInChI=1S/C7H13O5P/c1-6(4-7(8)9)5-13(10,11-2)12-3/h4H,5H2,1-3H3,(H,8,9)
InChIKeyBANXGEZCQPXSCS-UHFFFAOYSA-N
XLogP1.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.15
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-dimethoxyphosphoryl-3-methylbut-2-enoic acid?
The IUPAC name of 4-dimethoxyphosphoryl-3-methylbut-2-enoic acid (CID 56626218) is 4-dimethoxyphosphoryl-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-dimethoxyphosphoryl-3-methylbut-2-enoic acid?
The canonical SMILES for 4-dimethoxyphosphoryl-3-methylbut-2-enoic acid is COP(=O)(CC(C)=CC(=O)O)OC.
What is the InChIKey of 4-dimethoxyphosphoryl-3-methylbut-2-enoic acid?
The InChIKey is BANXGEZCQPXSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O5P/c1-6(4-7(8)9)5-13(10,11-2)12-3/h4H,5H2,1-3H3,(H,8,9).
What are the key properties of 4-dimethoxyphosphoryl-3-methylbut-2-enoic acid?
4-dimethoxyphosphoryl-3-methylbut-2-enoic acid has a molecular weight of 208.15 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dimethoxyphosphoryl-3-methylbut-2-enoic acid is sourced from PubChem (CID 56626218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).