[(2-ethylphenoxy)-hydroxyphosphoryl] prop-2-eneperoxoate

C11H13O6P — CID 23077154

IUPAC[(2-ethylphenoxy)-hydroxyphosphoryl] prop-2-eneperoxoate
SMILESC=CC(=O)OOP(=O)(O)Oc1ccccc1CC
InChIInChI=1S/C11H13O6P/c1-3-9-7-5-6-8-10(9)16-18(13,14)17-15-11(12)4-2/h4-8H,2-3H2,1H3,(H,13,14)
InChIKeyYVSJJENLCVMGPR-UHFFFAOYSA-N
MW272.19 g/mol
LogP2.39
Rot. Bonds6

About [(2-ethylphenoxy)-hydroxyphosphoryl] prop-2-eneperoxoate

[(2-ethylphenoxy)-hydroxyphosphoryl] prop-2-eneperoxoate (PubChem CID 23077154) has the molecular formula C11H13O6P and a molecular weight of 272.19 g/mol. Its IUPAC name is [(2-ethylphenoxy)-hydroxyphosphoryl] prop-2-eneperoxoate.

Molecular Properties

Compound Name[(2-ethylphenoxy)-hydroxyphosphoryl] prop-2-eneperoxoate
PubChem CID23077154
Molecular FormulaC11H13O6P
Molecular Weight272.19 g/mol
Exact Mass272.04
IUPAC Name[(2-ethylphenoxy)-hydroxyphosphoryl] prop-2-eneperoxoate
SMILESC=CC(=O)OOP(=O)(O)Oc1ccccc1CC
InChIInChI=1S/C11H13O6P/c1-3-9-7-5-6-8-10(9)16-18(13,14)17-15-11(12)4-2/h4-8H,2-3H2,1H3,(H,13,14)
InChIKeyYVSJJENLCVMGPR-UHFFFAOYSA-N
XLogP2.39
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2-ethylphenoxy)-hydroxyphosphoryl] prop-2-eneperoxoate?
The IUPAC name of [(2-ethylphenoxy)-hydroxyphosphoryl] prop-2-eneperoxoate (CID 23077154) is [(2-ethylphenoxy)-hydroxyphosphoryl] prop-2-eneperoxoate.
What is the SMILES notation for [(2-ethylphenoxy)-hydroxyphosphoryl] prop-2-eneperoxoate?
The canonical SMILES for [(2-ethylphenoxy)-hydroxyphosphoryl] prop-2-eneperoxoate is C=CC(=O)OOP(=O)(O)Oc1ccccc1CC.
What is the InChIKey of [(2-ethylphenoxy)-hydroxyphosphoryl] prop-2-eneperoxoate?
The InChIKey is YVSJJENLCVMGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13O6P/c1-3-9-7-5-6-8-10(9)16-18(13,14)17-15-11(12)4-2/h4-8H,2-3H2,1H3,(H,13,14).
What are the key properties of [(2-ethylphenoxy)-hydroxyphosphoryl] prop-2-eneperoxoate?
[(2-ethylphenoxy)-hydroxyphosphoryl] prop-2-eneperoxoate has a molecular weight of 272.19 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-ethylphenoxy)-hydroxyphosphoryl] prop-2-eneperoxoate is sourced from PubChem (CID 23077154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).