dimethoxyphosphoryl (E)-4-oxobut-2-enoate

C6H9O6P — CID 173357059

IUPACdimethoxyphosphoryl (E)-4-oxobut-2-enoate
SMILESCOP(=O)(OC)OC(=O)/C=C/C=O
InChIInChI=1S/C6H9O6P/c1-10-13(9,11-2)12-6(8)4-3-5-7/h3-5H,1-2H3/b4-3+
InChIKeyGZCCKJHZUBLNQA-ONEGZZNKSA-N
MW208.11 g/mol
LogP0.69
Rot. Bonds5

About dimethoxyphosphoryl (E)-4-oxobut-2-enoate

dimethoxyphosphoryl (E)-4-oxobut-2-enoate (PubChem CID 173357059) has the molecular formula C6H9O6P and a molecular weight of 208.11 g/mol. Its IUPAC name is dimethoxyphosphoryl (E)-4-oxobut-2-enoate.

Molecular Properties

Compound Namedimethoxyphosphoryl (E)-4-oxobut-2-enoate
PubChem CID173357059
Molecular FormulaC6H9O6P
Molecular Weight208.11 g/mol
Exact Mass208.01
IUPAC Namedimethoxyphosphoryl (E)-4-oxobut-2-enoate
SMILESCOP(=O)(OC)OC(=O)/C=C/C=O
InChIInChI=1S/C6H9O6P/c1-10-13(9,11-2)12-6(8)4-3-5-7/h3-5H,1-2H3/b4-3+
InChIKeyGZCCKJHZUBLNQA-ONEGZZNKSA-N
XLogP0.69
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.11
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 dimethoxyphosphoryl (E)-4-oxobut-2-enoate?
The IUPAC name of dimethoxyphosphoryl (E)-4-oxobut-2-enoate (CID 173357059) is dimethoxyphosphoryl (E)-4-oxobut-2-enoate.
What is the SMILES notation for dimethoxyphosphoryl (E)-4-oxobut-2-enoate?
The canonical SMILES for dimethoxyphosphoryl (E)-4-oxobut-2-enoate is COP(=O)(OC)OC(=O)/C=C/C=O.
What is the InChIKey of dimethoxyphosphoryl (E)-4-oxobut-2-enoate?
The InChIKey is GZCCKJHZUBLNQA-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H9O6P/c1-10-13(9,11-2)12-6(8)4-3-5-7/h3-5H,1-2H3/b4-3+.
What are the key properties of dimethoxyphosphoryl (E)-4-oxobut-2-enoate?
dimethoxyphosphoryl (E)-4-oxobut-2-enoate has a molecular weight of 208.11 g/mol, XLogP of 0.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethoxyphosphoryl (E)-4-oxobut-2-enoate is sourced from PubChem (CID 173357059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).