methyl (E)-3-diethoxyphosphorylprop-2-enoate

C8H15O5P — CID 5372189

IUPACmethyl (E)-3-diethoxyphosphorylprop-2-enoate
SMILESCCOP(=O)(/C=C/C(=O)OC)OCC
InChIInChI=1S/C8H15O5P/c1-4-12-14(10,13-5-2)7-6-8(9)11-3/h6-7H,4-5H2,1-3H3/b7-6+
InChIKeyXCWJBBKDELCCCQ-VOTSOKGWSA-N
MW222.18 g/mol
LogP1.94
Rot. Bonds6

About methyl (E)-3-diethoxyphosphorylprop-2-enoate

methyl (E)-3-diethoxyphosphorylprop-2-enoate (PubChem CID 5372189) has the molecular formula C8H15O5P and a molecular weight of 222.18 g/mol. Its IUPAC name is methyl (E)-3-diethoxyphosphorylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-diethoxyphosphorylprop-2-enoate
PubChem CID5372189
Molecular FormulaC8H15O5P
Molecular Weight222.18 g/mol
Exact Mass222.07
IUPAC Namemethyl (E)-3-diethoxyphosphorylprop-2-enoate
SMILESCCOP(=O)(/C=C/C(=O)OC)OCC
InChIInChI=1S/C8H15O5P/c1-4-12-14(10,13-5-2)7-6-8(9)11-3/h6-7H,4-5H2,1-3H3/b7-6+
InChIKeyXCWJBBKDELCCCQ-VOTSOKGWSA-N
XLogP1.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.18
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl (E)-3-diethoxyphosphorylprop-2-enoate?
The IUPAC name of methyl (E)-3-diethoxyphosphorylprop-2-enoate (CID 5372189) is methyl (E)-3-diethoxyphosphorylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-diethoxyphosphorylprop-2-enoate?
The canonical SMILES for methyl (E)-3-diethoxyphosphorylprop-2-enoate is CCOP(=O)(/C=C/C(=O)OC)OCC.
What is the InChIKey of methyl (E)-3-diethoxyphosphorylprop-2-enoate?
The InChIKey is XCWJBBKDELCCCQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H15O5P/c1-4-12-14(10,13-5-2)7-6-8(9)11-3/h6-7H,4-5H2,1-3H3/b7-6+.
What are the key properties of methyl (E)-3-diethoxyphosphorylprop-2-enoate?
methyl (E)-3-diethoxyphosphorylprop-2-enoate has a molecular weight of 222.18 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-diethoxyphosphorylprop-2-enoate is sourced from PubChem (CID 5372189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).