(E)-4-(diethoxyphosphorylmethoxy)-4-oxobut-2-enoic acid

C9H15O7P — CID 87533754

IUPAC(E)-4-(diethoxyphosphorylmethoxy)-4-oxobut-2-enoic acid
SMILESCCOP(=O)(COC(=O)/C=C/C(=O)O)OCC
InChIInChI=1S/C9H15O7P/c1-3-15-17(13,16-4-2)7-14-9(12)6-5-8(10)11/h5-6H,3-4,7H2,1-2H3,(H,10,11)/b6-5+
InChIKeyPPFHPESGLPXVDS-AATRIKPKSA-N
MW266.19 g/mol
LogP1.39
Rot. Bonds8

About (E)-4-(diethoxyphosphorylmethoxy)-4-oxobut-2-enoic acid

(E)-4-(diethoxyphosphorylmethoxy)-4-oxobut-2-enoic acid (PubChem CID 87533754) has the molecular formula C9H15O7P and a molecular weight of 266.19 g/mol. Its IUPAC name is (E)-4-(diethoxyphosphorylmethoxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(diethoxyphosphorylmethoxy)-4-oxobut-2-enoic acid
PubChem CID87533754
Molecular FormulaC9H15O7P
Molecular Weight266.19 g/mol
Exact Mass266.06
IUPAC Name(E)-4-(diethoxyphosphorylmethoxy)-4-oxobut-2-enoic acid
SMILESCCOP(=O)(COC(=O)/C=C/C(=O)O)OCC
InChIInChI=1S/C9H15O7P/c1-3-15-17(13,16-4-2)7-14-9(12)6-5-8(10)11/h5-6H,3-4,7H2,1-2H3,(H,10,11)/b6-5+
InChIKeyPPFHPESGLPXVDS-AATRIKPKSA-N
XLogP1.39
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.19
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (E)-4-(diethoxyphosphorylmethoxy)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(diethoxyphosphorylmethoxy)-4-oxobut-2-enoic acid (CID 87533754) is (E)-4-(diethoxyphosphorylmethoxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(diethoxyphosphorylmethoxy)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(diethoxyphosphorylmethoxy)-4-oxobut-2-enoic acid is CCOP(=O)(COC(=O)/C=C/C(=O)O)OCC.
What is the InChIKey of (E)-4-(diethoxyphosphorylmethoxy)-4-oxobut-2-enoic acid?
The InChIKey is PPFHPESGLPXVDS-AATRIKPKSA-N. The full InChI is InChI=1S/C9H15O7P/c1-3-15-17(13,16-4-2)7-14-9(12)6-5-8(10)11/h5-6H,3-4,7H2,1-2H3,(H,10,11)/b6-5+.
What are the key properties of (E)-4-(diethoxyphosphorylmethoxy)-4-oxobut-2-enoic acid?
(E)-4-(diethoxyphosphorylmethoxy)-4-oxobut-2-enoic acid has a molecular weight of 266.19 g/mol, XLogP of 1.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(diethoxyphosphorylmethoxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 87533754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).