4-diethoxyphosphorylbutoxymethyl acetate

C11H23O6P — CID 10540837

IUPAC4-diethoxyphosphorylbutoxymethyl acetate
SMILESCCOP(=O)(CCCCOCOC(C)=O)OCC
InChIInChI=1S/C11H23O6P/c1-4-16-18(13,17-5-2)9-7-6-8-14-10-15-11(3)12/h4-10H2,1-3H3
InChIKeyZYIWYUTZCDSHQO-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.57
Rot. Bonds11

About 4-diethoxyphosphorylbutoxymethyl acetate

4-diethoxyphosphorylbutoxymethyl acetate (PubChem CID 10540837) has the molecular formula C11H23O6P and a molecular weight of 282.27 g/mol. Its IUPAC name is 4-diethoxyphosphorylbutoxymethyl acetate.

Molecular Properties

Compound Name4-diethoxyphosphorylbutoxymethyl acetate
PubChem CID10540837
Molecular FormulaC11H23O6P
Molecular Weight282.27 g/mol
Exact Mass282.12
IUPAC Name4-diethoxyphosphorylbutoxymethyl acetate
SMILESCCOP(=O)(CCCCOCOC(C)=O)OCC
InChIInChI=1S/C11H23O6P/c1-4-16-18(13,17-5-2)9-7-6-8-14-10-15-11(3)12/h4-10H2,1-3H3
InChIKeyZYIWYUTZCDSHQO-UHFFFAOYSA-N
XLogP2.57
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-diethoxyphosphorylbutoxymethyl acetate?
The IUPAC name of 4-diethoxyphosphorylbutoxymethyl acetate (CID 10540837) is 4-diethoxyphosphorylbutoxymethyl acetate.
What is the SMILES notation for 4-diethoxyphosphorylbutoxymethyl acetate?
The canonical SMILES for 4-diethoxyphosphorylbutoxymethyl acetate is CCOP(=O)(CCCCOCOC(C)=O)OCC.
What is the InChIKey of 4-diethoxyphosphorylbutoxymethyl acetate?
The InChIKey is ZYIWYUTZCDSHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23O6P/c1-4-16-18(13,17-5-2)9-7-6-8-14-10-15-11(3)12/h4-10H2,1-3H3.
What are the key properties of 4-diethoxyphosphorylbutoxymethyl acetate?
4-diethoxyphosphorylbutoxymethyl acetate has a molecular weight of 282.27 g/mol, XLogP of 2.57, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diethoxyphosphorylbutoxymethyl acetate is sourced from PubChem (CID 10540837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).