ethyl 4-dimethoxyphosphorylbut-2-enoate

C8H15O5P — CID 71350165

IUPACethyl 4-dimethoxyphosphorylbut-2-enoate
SMILESCCOC(=O)C=CCP(=O)(OC)OC
InChIInChI=1S/C8H15O5P/c1-4-13-8(9)6-5-7-14(10,11-2)12-3/h5-6H,4,7H2,1-3H3
InChIKeySOUMUDYGLHBQFU-UHFFFAOYSA-N
MW222.18 g/mol
LogP1.59
Rot. Bonds6

About ethyl 4-dimethoxyphosphorylbut-2-enoate

ethyl 4-dimethoxyphosphorylbut-2-enoate (PubChem CID 71350165) has the molecular formula C8H15O5P and a molecular weight of 222.18 g/mol. Its IUPAC name is ethyl 4-dimethoxyphosphorylbut-2-enoate.

Molecular Properties

Compound Nameethyl 4-dimethoxyphosphorylbut-2-enoate
PubChem CID71350165
Molecular FormulaC8H15O5P
Molecular Weight222.18 g/mol
Exact Mass222.07
IUPAC Nameethyl 4-dimethoxyphosphorylbut-2-enoate
SMILESCCOC(=O)C=CCP(=O)(OC)OC
InChIInChI=1S/C8H15O5P/c1-4-13-8(9)6-5-7-14(10,11-2)12-3/h5-6H,4,7H2,1-3H3
InChIKeySOUMUDYGLHBQFU-UHFFFAOYSA-N
XLogP1.59
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 ≤ 51.59
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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Related Compounds

ethyl (E)-4-diethylphosphorylbut-2-enoate
CID 141024380
ethyl (Z)-pent-2-enoate
CID 11332473
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
CID 88935582
CID 88935582
ethyl 4-chlorobut-2-enoate
CID 71354151
2-trimethylsilylethyl (E)-4-diethoxyphosphorylbut-2-enoate
CID 11001810
ethyl (E)-5-hydroxypent-2-enoate
CID 13062577
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (E)-5-iodopent-2-enoate
CID 88671590
tert-butyl (E)-4-diethoxyphosphorylbut-2-enoate
CID 15660626
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500

Frequently Asked Questions

What is the IUPAC name of ethyl 4-dimethoxyphosphorylbut-2-enoate?
The IUPAC name of ethyl 4-dimethoxyphosphorylbut-2-enoate (CID 71350165) is ethyl 4-dimethoxyphosphorylbut-2-enoate.
What is the SMILES notation for ethyl 4-dimethoxyphosphorylbut-2-enoate?
The canonical SMILES for ethyl 4-dimethoxyphosphorylbut-2-enoate is CCOC(=O)C=CCP(=O)(OC)OC.
What is the InChIKey of ethyl 4-dimethoxyphosphorylbut-2-enoate?
The InChIKey is SOUMUDYGLHBQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O5P/c1-4-13-8(9)6-5-7-14(10,11-2)12-3/h5-6H,4,7H2,1-3H3.
What are the key properties of ethyl 4-dimethoxyphosphorylbut-2-enoate?
ethyl 4-dimethoxyphosphorylbut-2-enoate has a molecular weight of 222.18 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-dimethoxyphosphorylbut-2-enoate is sourced from PubChem (CID 71350165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).