bis(2-oxopropyl) hydrogen phosphate

C6H11O6P — CID 10104535

IUPACbis(2-oxopropyl) hydrogen phosphate
SMILESCC(=O)COP(=O)(O)OCC(C)=O
InChIInChI=1S/C6H11O6P/c1-5(7)3-11-13(9,10)12-4-6(2)8/h3-4H2,1-2H3,(H,9,10)
InChIKeyFQYUWLVYQAQOBL-UHFFFAOYSA-N
MW210.12 g/mol
LogP0.30
Rot. Bonds6

About bis(2-oxopropyl) hydrogen phosphate

bis(2-oxopropyl) hydrogen phosphate (PubChem CID 10104535) has the molecular formula C6H11O6P and a molecular weight of 210.12 g/mol. Its IUPAC name is bis(2-oxopropyl) hydrogen phosphate.

Molecular Properties

Compound Namebis(2-oxopropyl) hydrogen phosphate
PubChem CID10104535
Molecular FormulaC6H11O6P
Molecular Weight210.12 g/mol
Exact Mass210.03
IUPAC Namebis(2-oxopropyl) hydrogen phosphate
SMILESCC(=O)COP(=O)(O)OCC(C)=O
InChIInChI=1S/C6H11O6P/c1-5(7)3-11-13(9,10)12-4-6(2)8/h3-4H2,1-2H3,(H,9,10)
InChIKeyFQYUWLVYQAQOBL-UHFFFAOYSA-N
XLogP0.30
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.12
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-oxopropyl) hydrogen phosphate?
The IUPAC name of bis(2-oxopropyl) hydrogen phosphate (CID 10104535) is bis(2-oxopropyl) hydrogen phosphate.
What is the SMILES notation for bis(2-oxopropyl) hydrogen phosphate?
The canonical SMILES for bis(2-oxopropyl) hydrogen phosphate is CC(=O)COP(=O)(O)OCC(C)=O.
What is the InChIKey of bis(2-oxopropyl) hydrogen phosphate?
The InChIKey is FQYUWLVYQAQOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O6P/c1-5(7)3-11-13(9,10)12-4-6(2)8/h3-4H2,1-2H3,(H,9,10).
What are the key properties of bis(2-oxopropyl) hydrogen phosphate?
bis(2-oxopropyl) hydrogen phosphate has a molecular weight of 210.12 g/mol, XLogP of 0.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-oxopropyl) hydrogen phosphate is sourced from PubChem (CID 10104535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).