[(E)-but-2-enyl] diethyl phosphate

C8H17O4P — CID 11052833

IUPAC[(E)-but-2-enyl] diethyl phosphate
SMILESC/C=C/COP(=O)(OCC)OCC
InChIInChI=1S/C8H17O4P/c1-4-7-8-12-13(9,10-5-2)11-6-3/h4,7H,5-6,8H2,1-3H3/b7-4+
InChIKeySEMXLESLRAPEIE-QPJJXVBHSA-N
MW208.19 g/mol
LogP2.76
Rot. Bonds7

About [(E)-but-2-enyl] diethyl phosphate

[(E)-but-2-enyl] diethyl phosphate (PubChem CID 11052833) has the molecular formula C8H17O4P and a molecular weight of 208.19 g/mol. Its IUPAC name is [(E)-but-2-enyl] diethyl phosphate.

Molecular Properties

Compound Name[(E)-but-2-enyl] diethyl phosphate
PubChem CID11052833
Molecular FormulaC8H17O4P
Molecular Weight208.19 g/mol
Exact Mass208.09
IUPAC Name[(E)-but-2-enyl] diethyl phosphate
SMILESC/C=C/COP(=O)(OCC)OCC
InChIInChI=1S/C8H17O4P/c1-4-7-8-12-13(9,10-5-2)11-6-3/h4,7H,5-6,8H2,1-3H3/b7-4+
InChIKeySEMXLESLRAPEIE-QPJJXVBHSA-N
XLogP2.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] diethyl phosphate?
The IUPAC name of [(E)-but-2-enyl] diethyl phosphate (CID 11052833) is [(E)-but-2-enyl] diethyl phosphate.
What is the SMILES notation for [(E)-but-2-enyl] diethyl phosphate?
The canonical SMILES for [(E)-but-2-enyl] diethyl phosphate is C/C=C/COP(=O)(OCC)OCC.
What is the InChIKey of [(E)-but-2-enyl] diethyl phosphate?
The InChIKey is SEMXLESLRAPEIE-QPJJXVBHSA-N. The full InChI is InChI=1S/C8H17O4P/c1-4-7-8-12-13(9,10-5-2)11-6-3/h4,7H,5-6,8H2,1-3H3/b7-4+.
What are the key properties of [(E)-but-2-enyl] diethyl phosphate?
[(E)-but-2-enyl] diethyl phosphate has a molecular weight of 208.19 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] diethyl phosphate is sourced from PubChem (CID 11052833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).