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

C11H19O5P — CID 10858262

IUPAC[(1E,3E)-4-diethoxyphosphoryl-2-methylbuta-1,3-dienyl] acetate
SMILESCCOP(=O)(/C=C/C(C)=C/OC(C)=O)OCC
InChIInChI=1S/C11H19O5P/c1-5-15-17(13,16-6-2)8-7-10(3)9-14-11(4)12/h7-9H,5-6H2,1-4H3/b8-7+,10-9+
InChIKeyUCPONRSSLLHQTQ-XBLVEGMJSA-N
MW262.24 g/mol
LogP3.23
Rot. Bonds7

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

[(1E,3E)-4-diethoxyphosphoryl-2-methylbuta-1,3-dienyl] acetate (PubChem CID 10858262) has the molecular formula C11H19O5P and a molecular weight of 262.24 g/mol. Its IUPAC name is [(1E,3E)-4-diethoxyphosphoryl-2-methylbuta-1,3-dienyl] acetate.

Molecular Properties

Compound Name[(1E,3E)-4-diethoxyphosphoryl-2-methylbuta-1,3-dienyl] acetate
PubChem CID10858262
Molecular FormulaC11H19O5P
Molecular Weight262.24 g/mol
Exact Mass262.10
IUPAC Name[(1E,3E)-4-diethoxyphosphoryl-2-methylbuta-1,3-dienyl] acetate
SMILESCCOP(=O)(/C=C/C(C)=C/OC(C)=O)OCC
InChIInChI=1S/C11H19O5P/c1-5-15-17(13,16-6-2)8-7-10(3)9-14-11(4)12/h7-9H,5-6H2,1-4H3/b8-7+,10-9+
InChIKeyUCPONRSSLLHQTQ-XBLVEGMJSA-N
XLogP3.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 53.23
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)-4-diethoxyphosphoryl-2-methylbuta-1,3-dienyl] acetate?
The IUPAC name of [(1E,3E)-4-diethoxyphosphoryl-2-methylbuta-1,3-dienyl] acetate (CID 10858262) is [(1E,3E)-4-diethoxyphosphoryl-2-methylbuta-1,3-dienyl] acetate.
What is the SMILES notation for [(1E,3E)-4-diethoxyphosphoryl-2-methylbuta-1,3-dienyl] acetate?
The canonical SMILES for [(1E,3E)-4-diethoxyphosphoryl-2-methylbuta-1,3-dienyl] acetate is CCOP(=O)(/C=C/C(C)=C/OC(C)=O)OCC.
What is the InChIKey of [(1E,3E)-4-diethoxyphosphoryl-2-methylbuta-1,3-dienyl] acetate?
The InChIKey is UCPONRSSLLHQTQ-XBLVEGMJSA-N. The full InChI is InChI=1S/C11H19O5P/c1-5-15-17(13,16-6-2)8-7-10(3)9-14-11(4)12/h7-9H,5-6H2,1-4H3/b8-7+,10-9+.
What are the key properties of [(1E,3E)-4-diethoxyphosphoryl-2-methylbuta-1,3-dienyl] acetate?
[(1E,3E)-4-diethoxyphosphoryl-2-methylbuta-1,3-dienyl] acetate has a molecular weight of 262.24 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E)-4-diethoxyphosphoryl-2-methylbuta-1,3-dienyl] acetate is sourced from PubChem (CID 10858262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).