[(1E,3E)-2-diethoxyphosphoryl-4-phenylbuta-1,3-dienyl] acetate

C16H21O5P — CID 11120882

IUPAC[(1E,3E)-2-diethoxyphosphoryl-4-phenylbuta-1,3-dienyl] acetate
SMILESCCOP(=O)(OCC)C(/C=C/c1ccccc1)=C/OC(C)=O
InChIInChI=1S/C16H21O5P/c1-4-20-22(18,21-5-2)16(13-19-14(3)17)12-11-15-9-7-6-8-10-15/h6-13H,4-5H2,1-3H3/b12-11+,16-13+
InChIKeyIOASCGXKZBISEX-VUWKKMCJSA-N
MW324.31 g/mol
LogP4.37
Rot. Bonds8

About [(1E,3E)-2-diethoxyphosphoryl-4-phenylbuta-1,3-dienyl] acetate

[(1E,3E)-2-diethoxyphosphoryl-4-phenylbuta-1,3-dienyl] acetate (PubChem CID 11120882) has the molecular formula C16H21O5P and a molecular weight of 324.31 g/mol. Its IUPAC name is [(1E,3E)-2-diethoxyphosphoryl-4-phenylbuta-1,3-dienyl] acetate.

Molecular Properties

Compound Name[(1E,3E)-2-diethoxyphosphoryl-4-phenylbuta-1,3-dienyl] acetate
PubChem CID11120882
Molecular FormulaC16H21O5P
Molecular Weight324.31 g/mol
Exact Mass324.11
IUPAC Name[(1E,3E)-2-diethoxyphosphoryl-4-phenylbuta-1,3-dienyl] acetate
SMILESCCOP(=O)(OCC)C(/C=C/c1ccccc1)=C/OC(C)=O
InChIInChI=1S/C16H21O5P/c1-4-20-22(18,21-5-2)16(13-19-14(3)17)12-11-15-9-7-6-8-10-15/h6-13H,4-5H2,1-3H3/b12-11+,16-13+
InChIKeyIOASCGXKZBISEX-VUWKKMCJSA-N
XLogP4.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1E,3E)-2-diethoxyphosphoryl-4-phenylbuta-1,3-dienyl] acetate?
The IUPAC name of [(1E,3E)-2-diethoxyphosphoryl-4-phenylbuta-1,3-dienyl] acetate (CID 11120882) is [(1E,3E)-2-diethoxyphosphoryl-4-phenylbuta-1,3-dienyl] acetate.
What is the SMILES notation for [(1E,3E)-2-diethoxyphosphoryl-4-phenylbuta-1,3-dienyl] acetate?
The canonical SMILES for [(1E,3E)-2-diethoxyphosphoryl-4-phenylbuta-1,3-dienyl] acetate is CCOP(=O)(OCC)C(/C=C/c1ccccc1)=C/OC(C)=O.
What is the InChIKey of [(1E,3E)-2-diethoxyphosphoryl-4-phenylbuta-1,3-dienyl] acetate?
The InChIKey is IOASCGXKZBISEX-VUWKKMCJSA-N. The full InChI is InChI=1S/C16H21O5P/c1-4-20-22(18,21-5-2)16(13-19-14(3)17)12-11-15-9-7-6-8-10-15/h6-13H,4-5H2,1-3H3/b12-11+,16-13+.
What are the key properties of [(1E,3E)-2-diethoxyphosphoryl-4-phenylbuta-1,3-dienyl] acetate?
[(1E,3E)-2-diethoxyphosphoryl-4-phenylbuta-1,3-dienyl] acetate has a molecular weight of 324.31 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E)-2-diethoxyphosphoryl-4-phenylbuta-1,3-dienyl] acetate is sourced from PubChem (CID 11120882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).