[ethoxy(hydroxy)phosphoryl] but-2-eneperoxoate

C6H11O6P — CID 154103960

IUPAC[ethoxy(hydroxy)phosphoryl] but-2-eneperoxoate
SMILESCC=CC(=O)OOP(=O)(O)OCC
InChIInChI=1S/C6H11O6P/c1-3-5-6(7)11-12-13(8,9)10-4-2/h3,5H,4H2,1-2H3,(H,8,9)
InChIKeyVOLPQSJDPXHSPA-UHFFFAOYSA-N
MW210.12 g/mol
LogP1.17
Rot. Bonds5

About [ethoxy(hydroxy)phosphoryl] but-2-eneperoxoate

[ethoxy(hydroxy)phosphoryl] but-2-eneperoxoate (PubChem CID 154103960) has the molecular formula C6H11O6P and a molecular weight of 210.12 g/mol. Its IUPAC name is [ethoxy(hydroxy)phosphoryl] but-2-eneperoxoate.

Molecular Properties

Compound Name[ethoxy(hydroxy)phosphoryl] but-2-eneperoxoate
PubChem CID154103960
Molecular FormulaC6H11O6P
Molecular Weight210.12 g/mol
Exact Mass210.03
IUPAC Name[ethoxy(hydroxy)phosphoryl] but-2-eneperoxoate
SMILESCC=CC(=O)OOP(=O)(O)OCC
InChIInChI=1S/C6H11O6P/c1-3-5-6(7)11-12-13(8,9)10-4-2/h3,5H,4H2,1-2H3,(H,8,9)
InChIKeyVOLPQSJDPXHSPA-UHFFFAOYSA-N
XLogP1.17
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.12
LogP ≤ 51.17
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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Related Compounds

diethyl hydrogen phosphate;phosphoric acid
CID 87753541
copper;diethyl hydrogen phosphate
CID 174593393
CID 54611578
CID 54611578
diethyl hydrogen phosphate;sulfane
CID 88774651
diethyl hydrogen phosphate;scandium
CID 54607585
ethyl (E)-but-2-enoate;methanamine
CID 88817268
but-2-enoyloxy(nonyl)phosphinic acid
CID 174870356
[hydroxy(undecoxy)phosphoryl] prop-2-eneperoxoate
CID 151037759
azane;[ethoxy(hydroxy)phosphoryl] ethyl hydrogen phosphate
CID 173014442
diethyl hydrogen phosphate;formonitrile
CID 87389342
sodium;acetic acid;diethyl hydrogen phosphate;hydride
CID 175141912
but-2-enoyl(2-hydroxyprop-2-enoxy)phosphinic acid
CID 174383763

Frequently Asked Questions

What is the IUPAC name of [ethoxy(hydroxy)phosphoryl] but-2-eneperoxoate?
The IUPAC name of [ethoxy(hydroxy)phosphoryl] but-2-eneperoxoate (CID 154103960) is [ethoxy(hydroxy)phosphoryl] but-2-eneperoxoate.
What is the SMILES notation for [ethoxy(hydroxy)phosphoryl] but-2-eneperoxoate?
The canonical SMILES for [ethoxy(hydroxy)phosphoryl] but-2-eneperoxoate is CC=CC(=O)OOP(=O)(O)OCC.
What is the InChIKey of [ethoxy(hydroxy)phosphoryl] but-2-eneperoxoate?
The InChIKey is VOLPQSJDPXHSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O6P/c1-3-5-6(7)11-12-13(8,9)10-4-2/h3,5H,4H2,1-2H3,(H,8,9).
What are the key properties of [ethoxy(hydroxy)phosphoryl] but-2-eneperoxoate?
[ethoxy(hydroxy)phosphoryl] but-2-eneperoxoate has a molecular weight of 210.12 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [ethoxy(hydroxy)phosphoryl] but-2-eneperoxoate is sourced from PubChem (CID 154103960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).