2-[hydroxy(2-hydroxybutan-2-yl)phosphoryl]oxybutan-2-ylphosphonic acid

C8H20O7P2 — CID 174192214

IUPAC2-[hydroxy(2-hydroxybutan-2-yl)phosphoryl]oxybutan-2-ylphosphonic acid
SMILESCCC(C)(OP(=O)(O)C(C)(O)CC)P(=O)(O)O
InChIInChI=1S/C8H20O7P2/c1-5-7(3,9)17(13,14)15-8(4,6-2)16(10,11)12/h9H,5-6H2,1-4H3,(H,13,14)(H2,10,11,12)
InChIKeyVAKLOQYSJBTUGI-UHFFFAOYSA-N
MW290.19 g/mol
LogP1.61
Rot. Bonds6

About 2-[hydroxy(2-hydroxybutan-2-yl)phosphoryl]oxybutan-2-ylphosphonic acid

2-[hydroxy(2-hydroxybutan-2-yl)phosphoryl]oxybutan-2-ylphosphonic acid (PubChem CID 174192214) has the molecular formula C8H20O7P2 and a molecular weight of 290.19 g/mol. Its IUPAC name is 2-[hydroxy(2-hydroxybutan-2-yl)phosphoryl]oxybutan-2-ylphosphonic acid.

Molecular Properties

Compound Name2-[hydroxy(2-hydroxybutan-2-yl)phosphoryl]oxybutan-2-ylphosphonic acid
PubChem CID174192214
Molecular FormulaC8H20O7P2
Molecular Weight290.19 g/mol
Exact Mass290.07
IUPAC Name2-[hydroxy(2-hydroxybutan-2-yl)phosphoryl]oxybutan-2-ylphosphonic acid
SMILESCCC(C)(OP(=O)(O)C(C)(O)CC)P(=O)(O)O
InChIInChI=1S/C8H20O7P2/c1-5-7(3,9)17(13,14)15-8(4,6-2)16(10,11)12/h9H,5-6H2,1-4H3,(H,13,14)(H2,10,11,12)
InChIKeyVAKLOQYSJBTUGI-UHFFFAOYSA-N
XLogP1.61
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[hydroxy(2-hydroxybutan-2-yl)phosphoryl]oxybutan-2-ylphosphonic 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-[hydroxy(2-hydroxybutan-2-yl)phosphoryl]oxybutan-2-ylphosphonic acid?
The IUPAC name of 2-[hydroxy(2-hydroxybutan-2-yl)phosphoryl]oxybutan-2-ylphosphonic acid (CID 174192214) is 2-[hydroxy(2-hydroxybutan-2-yl)phosphoryl]oxybutan-2-ylphosphonic acid.
What is the SMILES notation for 2-[hydroxy(2-hydroxybutan-2-yl)phosphoryl]oxybutan-2-ylphosphonic acid?
The canonical SMILES for 2-[hydroxy(2-hydroxybutan-2-yl)phosphoryl]oxybutan-2-ylphosphonic acid is CCC(C)(OP(=O)(O)C(C)(O)CC)P(=O)(O)O.
What is the InChIKey of 2-[hydroxy(2-hydroxybutan-2-yl)phosphoryl]oxybutan-2-ylphosphonic acid?
The InChIKey is VAKLOQYSJBTUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20O7P2/c1-5-7(3,9)17(13,14)15-8(4,6-2)16(10,11)12/h9H,5-6H2,1-4H3,(H,13,14)(H2,10,11,12).
What are the key properties of 2-[hydroxy(2-hydroxybutan-2-yl)phosphoryl]oxybutan-2-ylphosphonic acid?
2-[hydroxy(2-hydroxybutan-2-yl)phosphoryl]oxybutan-2-ylphosphonic acid has a molecular weight of 290.19 g/mol, XLogP of 1.61, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(2-hydroxybutan-2-yl)phosphoryl]oxybutan-2-ylphosphonic acid is sourced from PubChem (CID 174192214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).