bis(prop-2-enyl) hydrogen phosphate

C6H11O4P — CID 545426

IUPACbis(prop-2-enyl) hydrogen phosphate
SMILESC=CCOP(=O)(O)OCC=C
InChIInChI=1S/C6H11O4P/c1-3-5-9-11(7,8)10-6-4-2/h3-4H,1-2,5-6H2,(H,7,8)
InChIKeyFBCOERCPMMDNIL-UHFFFAOYSA-N
MW178.12 g/mol
LogP1.49
Rot. Bonds6

About bis(prop-2-enyl) hydrogen phosphate

bis(prop-2-enyl) hydrogen phosphate (PubChem CID 545426) has the molecular formula C6H11O4P and a molecular weight of 178.12 g/mol. Its IUPAC name is bis(prop-2-enyl) hydrogen phosphate.

Molecular Properties

Compound Namebis(prop-2-enyl) hydrogen phosphate
PubChem CID545426
Molecular FormulaC6H11O4P
Molecular Weight178.12 g/mol
Exact Mass178.04
IUPAC Namebis(prop-2-enyl) hydrogen phosphate
SMILESC=CCOP(=O)(O)OCC=C
InChIInChI=1S/C6H11O4P/c1-3-5-9-11(7,8)10-6-4-2/h3-4H,1-2,5-6H2,(H,7,8)
InChIKeyFBCOERCPMMDNIL-UHFFFAOYSA-N
XLogP1.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.12
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) hydrogen phosphate?
The IUPAC name of bis(prop-2-enyl) hydrogen phosphate (CID 545426) is bis(prop-2-enyl) hydrogen phosphate.
What is the SMILES notation for bis(prop-2-enyl) hydrogen phosphate?
The canonical SMILES for bis(prop-2-enyl) hydrogen phosphate is C=CCOP(=O)(O)OCC=C.
What is the InChIKey of bis(prop-2-enyl) hydrogen phosphate?
The InChIKey is FBCOERCPMMDNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O4P/c1-3-5-9-11(7,8)10-6-4-2/h3-4H,1-2,5-6H2,(H,7,8).
What are the key properties of bis(prop-2-enyl) hydrogen phosphate?
bis(prop-2-enyl) hydrogen phosphate has a molecular weight of 178.12 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) hydrogen phosphate is sourced from PubChem (CID 545426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).