1-[(E)-2-diethoxyphosphorylethenoxy]butane

C10H21O4P — CID 12602192

IUPAC1-[(E)-2-diethoxyphosphorylethenoxy]butane
SMILESCCCCO/C=C/P(=O)(OCC)OCC
InChIInChI=1S/C10H21O4P/c1-4-7-8-12-9-10-15(11,13-5-2)14-6-3/h9-10H,4-8H2,1-3H3/b10-9+
InChIKeyXQAJSNXZUNGKLC-MDZDMXLPSA-N
MW236.25 g/mol
LogP3.54
Rot. Bonds9

About 1-[(E)-2-diethoxyphosphorylethenoxy]butane

1-[(E)-2-diethoxyphosphorylethenoxy]butane (PubChem CID 12602192) has the molecular formula C10H21O4P and a molecular weight of 236.25 g/mol. Its IUPAC name is 1-[(E)-2-diethoxyphosphorylethenoxy]butane.

Molecular Properties

Compound Name1-[(E)-2-diethoxyphosphorylethenoxy]butane
PubChem CID12602192
Molecular FormulaC10H21O4P
Molecular Weight236.25 g/mol
Exact Mass236.12
IUPAC Name1-[(E)-2-diethoxyphosphorylethenoxy]butane
SMILESCCCCO/C=C/P(=O)(OCC)OCC
InChIInChI=1S/C10H21O4P/c1-4-7-8-12-9-10-15(11,13-5-2)14-6-3/h9-10H,4-8H2,1-3H3/b10-9+
InChIKeyXQAJSNXZUNGKLC-MDZDMXLPSA-N
XLogP3.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-diethoxyphosphorylethenoxy]butane?
The IUPAC name of 1-[(E)-2-diethoxyphosphorylethenoxy]butane (CID 12602192) is 1-[(E)-2-diethoxyphosphorylethenoxy]butane.
What is the SMILES notation for 1-[(E)-2-diethoxyphosphorylethenoxy]butane?
The canonical SMILES for 1-[(E)-2-diethoxyphosphorylethenoxy]butane is CCCCO/C=C/P(=O)(OCC)OCC.
What is the InChIKey of 1-[(E)-2-diethoxyphosphorylethenoxy]butane?
The InChIKey is XQAJSNXZUNGKLC-MDZDMXLPSA-N. The full InChI is InChI=1S/C10H21O4P/c1-4-7-8-12-9-10-15(11,13-5-2)14-6-3/h9-10H,4-8H2,1-3H3/b10-9+.
What are the key properties of 1-[(E)-2-diethoxyphosphorylethenoxy]butane?
1-[(E)-2-diethoxyphosphorylethenoxy]butane has a molecular weight of 236.25 g/mol, XLogP of 3.54, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-diethoxyphosphorylethenoxy]butane is sourced from PubChem (CID 12602192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).