bis(3-hydroxy-2-oxopropyl) hydrogen phosphate

C6H11O8P — CID 90716176

IUPACbis(3-hydroxy-2-oxopropyl) hydrogen phosphate
SMILESO=C(CO)COP(=O)(O)OCC(=O)CO
InChIInChI=1S/C6H11O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h7-8H,1-4H2,(H,11,12)
InChIKeyNGVRGBKBEBOBMM-UHFFFAOYSA-N
MW242.12 g/mol
LogP-1.76
Rot. Bonds8

About bis(3-hydroxy-2-oxopropyl) hydrogen phosphate

bis(3-hydroxy-2-oxopropyl) hydrogen phosphate (PubChem CID 90716176) has the molecular formula C6H11O8P and a molecular weight of 242.12 g/mol. Its IUPAC name is bis(3-hydroxy-2-oxopropyl) hydrogen phosphate.

Molecular Properties

Compound Namebis(3-hydroxy-2-oxopropyl) hydrogen phosphate
PubChem CID90716176
Molecular FormulaC6H11O8P
Molecular Weight242.12 g/mol
Exact Mass242.02
IUPAC Namebis(3-hydroxy-2-oxopropyl) hydrogen phosphate
SMILESO=C(CO)COP(=O)(O)OCC(=O)CO
InChIInChI=1S/C6H11O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h7-8H,1-4H2,(H,11,12)
InChIKeyNGVRGBKBEBOBMM-UHFFFAOYSA-N
XLogP-1.76
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 5-1.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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(3-hydroxy-2-oxopropyl) hydrogen phosphate?
The IUPAC name of bis(3-hydroxy-2-oxopropyl) hydrogen phosphate (CID 90716176) is bis(3-hydroxy-2-oxopropyl) hydrogen phosphate.
What is the SMILES notation for bis(3-hydroxy-2-oxopropyl) hydrogen phosphate?
The canonical SMILES for bis(3-hydroxy-2-oxopropyl) hydrogen phosphate is O=C(CO)COP(=O)(O)OCC(=O)CO.
What is the InChIKey of bis(3-hydroxy-2-oxopropyl) hydrogen phosphate?
The InChIKey is NGVRGBKBEBOBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h7-8H,1-4H2,(H,11,12).
What are the key properties of bis(3-hydroxy-2-oxopropyl) hydrogen phosphate?
bis(3-hydroxy-2-oxopropyl) hydrogen phosphate has a molecular weight of 242.12 g/mol, XLogP of -1.76, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-hydroxy-2-oxopropyl) hydrogen phosphate is sourced from PubChem (CID 90716176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).