1-diethoxyphosphorylethenol

C6H13O4P — CID 12734784

IUPAC1-diethoxyphosphorylethenol
SMILESC=C(O)P(=O)(OCC)OCC
InChIInChI=1S/C6H13O4P/c1-4-9-11(8,6(3)7)10-5-2/h7H,3-5H2,1-2H3
InChIKeyIKOJAYYVQPNZJU-UHFFFAOYSA-N
MW180.14 g/mol
LogP2.28
Rot. Bonds5

About 1-diethoxyphosphorylethenol

1-diethoxyphosphorylethenol (PubChem CID 12734784) has the molecular formula C6H13O4P and a molecular weight of 180.14 g/mol. Its IUPAC name is 1-diethoxyphosphorylethenol.

Molecular Properties

Compound Name1-diethoxyphosphorylethenol
PubChem CID12734784
Molecular FormulaC6H13O4P
Molecular Weight180.14 g/mol
Exact Mass180.06
IUPAC Name1-diethoxyphosphorylethenol
SMILESC=C(O)P(=O)(OCC)OCC
InChIInChI=1S/C6H13O4P/c1-4-9-11(8,6(3)7)10-5-2/h7H,3-5H2,1-2H3
InChIKeyIKOJAYYVQPNZJU-UHFFFAOYSA-N
XLogP2.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.14
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphorylethenol?
The IUPAC name of 1-diethoxyphosphorylethenol (CID 12734784) is 1-diethoxyphosphorylethenol.
What is the SMILES notation for 1-diethoxyphosphorylethenol?
The canonical SMILES for 1-diethoxyphosphorylethenol is C=C(O)P(=O)(OCC)OCC.
What is the InChIKey of 1-diethoxyphosphorylethenol?
The InChIKey is IKOJAYYVQPNZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O4P/c1-4-9-11(8,6(3)7)10-5-2/h7H,3-5H2,1-2H3.
What are the key properties of 1-diethoxyphosphorylethenol?
1-diethoxyphosphorylethenol has a molecular weight of 180.14 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphorylethenol is sourced from PubChem (CID 12734784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).