2,2-bis(hydroxymethyl)propane-1,3-diol;2-phosphonoethylphosphonic acid

C7H20O10P2 — CID 6455593

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;2-phosphonoethylphosphonic acid
SMILESO=P(O)(O)CCP(=O)(O)O.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C2H8O6P2/c6-1-5(2-7,3-8)4-9;3-9(4,5)1-2-10(6,7)8/h6-9H,1-4H2;1-2H2,(H2,3,4,5)(H2,6,7,8)
InChIKeyOXWWGVMAMBLPSE-UHFFFAOYSA-N
MW326.18 g/mol
LogP-2.72
Rot. Bonds7

About 2,2-bis(hydroxymethyl)propane-1,3-diol;2-phosphonoethylphosphonic acid

2,2-bis(hydroxymethyl)propane-1,3-diol;2-phosphonoethylphosphonic acid (PubChem CID 6455593) has the molecular formula C7H20O10P2 and a molecular weight of 326.18 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;2-phosphonoethylphosphonic acid.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;2-phosphonoethylphosphonic acid
PubChem CID6455593
Molecular FormulaC7H20O10P2
Molecular Weight326.18 g/mol
Exact Mass326.05
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;2-phosphonoethylphosphonic acid
SMILESO=P(O)(O)CCP(=O)(O)O.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C2H8O6P2/c6-1-5(2-7,3-8)4-9;3-9(4,5)1-2-10(6,7)8/h6-9H,1-4H2;1-2H2,(H2,3,4,5)(H2,6,7,8)
InChIKeyOXWWGVMAMBLPSE-UHFFFAOYSA-N
XLogP-2.72
TPSA195.98 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.18
LogP ≤ 5-2.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,2-bis(hydroxymethyl)propane-1,3-diol;2-phosphonoethylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-phosphonoethylphosphonic acid?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-phosphonoethylphosphonic acid (CID 6455593) is 2,2-bis(hydroxymethyl)propane-1,3-diol;2-phosphonoethylphosphonic acid.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;2-phosphonoethylphosphonic acid?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;2-phosphonoethylphosphonic acid is O=P(O)(O)CCP(=O)(O)O.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-phosphonoethylphosphonic acid?
The InChIKey is OXWWGVMAMBLPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4.C2H8O6P2/c6-1-5(2-7,3-8)4-9;3-9(4,5)1-2-10(6,7)8/h6-9H,1-4H2;1-2H2,(H2,3,4,5)(H2,6,7,8).
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-phosphonoethylphosphonic acid?
2,2-bis(hydroxymethyl)propane-1,3-diol;2-phosphonoethylphosphonic acid has a molecular weight of 326.18 g/mol, XLogP of -2.72, 7 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;2-phosphonoethylphosphonic acid is sourced from PubChem (CID 6455593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).