(Z)-2-diethoxyphosphorylbut-2-enoic acid

C8H15O5P — CID 87715169

IUPAC(Z)-2-diethoxyphosphorylbut-2-enoic acid
SMILESC/C=C(/C(=O)O)P(=O)(OCC)OCC
InChIInChI=1S/C8H15O5P/c1-4-7(8(9)10)14(11,12-5-2)13-6-3/h4H,5-6H2,1-3H3,(H,9,10)/b7-4-
InChIKeyUVZWQFCOHWSPOR-DAXSKMNVSA-N
MW222.18 g/mol
LogP2.24
Rot. Bonds6

About (Z)-2-diethoxyphosphorylbut-2-enoic acid

(Z)-2-diethoxyphosphorylbut-2-enoic acid (PubChem CID 87715169) has the molecular formula C8H15O5P and a molecular weight of 222.18 g/mol. Its IUPAC name is (Z)-2-diethoxyphosphorylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-diethoxyphosphorylbut-2-enoic acid
PubChem CID87715169
Molecular FormulaC8H15O5P
Molecular Weight222.18 g/mol
Exact Mass222.07
IUPAC Name(Z)-2-diethoxyphosphorylbut-2-enoic acid
SMILESC/C=C(/C(=O)O)P(=O)(OCC)OCC
InChIInChI=1S/C8H15O5P/c1-4-7(8(9)10)14(11,12-5-2)13-6-3/h4H,5-6H2,1-3H3,(H,9,10)/b7-4-
InChIKeyUVZWQFCOHWSPOR-DAXSKMNVSA-N
XLogP2.24
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.18
LogP ≤ 52.24
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 (Z)-2-diethoxyphosphorylbut-2-enoic acid?
The IUPAC name of (Z)-2-diethoxyphosphorylbut-2-enoic acid (CID 87715169) is (Z)-2-diethoxyphosphorylbut-2-enoic acid.
What is the SMILES notation for (Z)-2-diethoxyphosphorylbut-2-enoic acid?
The canonical SMILES for (Z)-2-diethoxyphosphorylbut-2-enoic acid is C/C=C(/C(=O)O)P(=O)(OCC)OCC.
What is the InChIKey of (Z)-2-diethoxyphosphorylbut-2-enoic acid?
The InChIKey is UVZWQFCOHWSPOR-DAXSKMNVSA-N. The full InChI is InChI=1S/C8H15O5P/c1-4-7(8(9)10)14(11,12-5-2)13-6-3/h4H,5-6H2,1-3H3,(H,9,10)/b7-4-.
What are the key properties of (Z)-2-diethoxyphosphorylbut-2-enoic acid?
(Z)-2-diethoxyphosphorylbut-2-enoic acid has a molecular weight of 222.18 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-diethoxyphosphorylbut-2-enoic acid is sourced from PubChem (CID 87715169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).