(E)-2-[bis(diethoxyphosphoryl)methyl]but-2-enedioic acid

C13H24O10P2 — CID 22011772

IUPAC(E)-2-[bis(diethoxyphosphoryl)methyl]but-2-enedioic acid
SMILESCCOP(=O)(OCC)C(/C(=C/C(=O)O)C(=O)O)P(=O)(OCC)OCC
InChIInChI=1S/C13H24O10P2/c1-5-20-24(18,21-6-2)13(10(12(16)17)9-11(14)15)25(19,22-7-3)23-8-4/h9,13H,5-8H2,1-4H3,(H,14,15)(H,16,17)/b10-9+
InChIKeyQBNSDVMCRZGWKB-MDZDMXLPSA-N
MW402.27 g/mol
LogP2.94
Rot. Bonds13

About (E)-2-[bis(diethoxyphosphoryl)methyl]but-2-enedioic acid

(E)-2-[bis(diethoxyphosphoryl)methyl]but-2-enedioic acid (PubChem CID 22011772) has the molecular formula C13H24O10P2 and a molecular weight of 402.27 g/mol. Its IUPAC name is (E)-2-[bis(diethoxyphosphoryl)methyl]but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-[bis(diethoxyphosphoryl)methyl]but-2-enedioic acid
PubChem CID22011772
Molecular FormulaC13H24O10P2
Molecular Weight402.27 g/mol
Exact Mass402.08
IUPAC Name(E)-2-[bis(diethoxyphosphoryl)methyl]but-2-enedioic acid
SMILESCCOP(=O)(OCC)C(/C(=C/C(=O)O)C(=O)O)P(=O)(OCC)OCC
InChIInChI=1S/C13H24O10P2/c1-5-20-24(18,21-6-2)13(10(12(16)17)9-11(14)15)25(19,22-7-3)23-8-4/h9,13H,5-8H2,1-4H3,(H,14,15)(H,16,17)/b10-9+
InChIKeyQBNSDVMCRZGWKB-MDZDMXLPSA-N
XLogP2.94
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.27
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-2-[bis(diethoxyphosphoryl)methyl]but-2-enedioic acid?
The IUPAC name of (E)-2-[bis(diethoxyphosphoryl)methyl]but-2-enedioic acid (CID 22011772) is (E)-2-[bis(diethoxyphosphoryl)methyl]but-2-enedioic acid.
What is the SMILES notation for (E)-2-[bis(diethoxyphosphoryl)methyl]but-2-enedioic acid?
The canonical SMILES for (E)-2-[bis(diethoxyphosphoryl)methyl]but-2-enedioic acid is CCOP(=O)(OCC)C(/C(=C/C(=O)O)C(=O)O)P(=O)(OCC)OCC.
What is the InChIKey of (E)-2-[bis(diethoxyphosphoryl)methyl]but-2-enedioic acid?
The InChIKey is QBNSDVMCRZGWKB-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H24O10P2/c1-5-20-24(18,21-6-2)13(10(12(16)17)9-11(14)15)25(19,22-7-3)23-8-4/h9,13H,5-8H2,1-4H3,(H,14,15)(H,16,17)/b10-9+.
What are the key properties of (E)-2-[bis(diethoxyphosphoryl)methyl]but-2-enedioic acid?
(E)-2-[bis(diethoxyphosphoryl)methyl]but-2-enedioic acid has a molecular weight of 402.27 g/mol, XLogP of 2.94, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[bis(diethoxyphosphoryl)methyl]but-2-enedioic acid is sourced from PubChem (CID 22011772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).