ethyl 3-diethoxyphosphoryloxybut-2-enoate

C10H19O6P — CID 21883

IUPACethyl 3-diethoxyphosphoryloxybut-2-enoate
SMILESCCOC(=O)C=C(C)OP(=O)(OCC)OCC
InChIInChI=1S/C10H19O6P/c1-5-13-10(11)8-9(4)16-17(12,14-6-2)15-7-3/h8H,5-7H2,1-4H3
InChIKeyJHCCEPMFFLZBLL-UHFFFAOYSA-N
MW266.23 g/mol
LogP2.65
Rot. Bonds8

About ethyl 3-diethoxyphosphoryloxybut-2-enoate

ethyl 3-diethoxyphosphoryloxybut-2-enoate (PubChem CID 21883) has the molecular formula C10H19O6P and a molecular weight of 266.23 g/mol. Its IUPAC name is ethyl 3-diethoxyphosphoryloxybut-2-enoate.

Molecular Properties

Compound Nameethyl 3-diethoxyphosphoryloxybut-2-enoate
PubChem CID21883
Molecular FormulaC10H19O6P
Molecular Weight266.23 g/mol
Exact Mass266.09
IUPAC Nameethyl 3-diethoxyphosphoryloxybut-2-enoate
SMILESCCOC(=O)C=C(C)OP(=O)(OCC)OCC
InChIInChI=1S/C10H19O6P/c1-5-13-10(11)8-9(4)16-17(12,14-6-2)15-7-3/h8H,5-7H2,1-4H3
InChIKeyJHCCEPMFFLZBLL-UHFFFAOYSA-N
XLogP2.65
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-chloroprop-1-en-2-yl diethyl phosphate
CID 23272667
[(E)-2-diethoxyphosphoryloxyprop-1-enyl] acetate
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CID 59042173
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ethyl (Z)-4-amino-3-methylbut-2-enoate
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ethyl (Z,4R)-4-fluoro-3-methylpent-2-enoate
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ethyl (E)-3-methyl-4-phosphonooxybut-2-enoate
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ethyl 3-hydroxybut-2-enoate
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CID 161446956
ethyl (E)-3-cyanobut-2-enoate
CID 5355913
ethyl (E)-3-prop-2-ynoxybut-2-enoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-diethoxyphosphoryloxybut-2-enoate?
The IUPAC name of ethyl 3-diethoxyphosphoryloxybut-2-enoate (CID 21883) is ethyl 3-diethoxyphosphoryloxybut-2-enoate.
What is the SMILES notation for ethyl 3-diethoxyphosphoryloxybut-2-enoate?
The canonical SMILES for ethyl 3-diethoxyphosphoryloxybut-2-enoate is CCOC(=O)C=C(C)OP(=O)(OCC)OCC.
What is the InChIKey of ethyl 3-diethoxyphosphoryloxybut-2-enoate?
The InChIKey is JHCCEPMFFLZBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19O6P/c1-5-13-10(11)8-9(4)16-17(12,14-6-2)15-7-3/h8H,5-7H2,1-4H3.
What are the key properties of ethyl 3-diethoxyphosphoryloxybut-2-enoate?
ethyl 3-diethoxyphosphoryloxybut-2-enoate has a molecular weight of 266.23 g/mol, XLogP of 2.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-diethoxyphosphoryloxybut-2-enoate is sourced from PubChem (CID 21883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).