[1-hydroxy-1-[hydroxy(propan-2-yloxy)phosphoryl]ethyl]phosphonic acid

C5H14O7P2 — CID 54028975

IUPAC[1-hydroxy-1-[hydroxy(propan-2-yloxy)phosphoryl]ethyl]phosphonic acid
SMILESCC(C)OP(=O)(O)C(C)(O)P(=O)(O)O
InChIInChI=1S/C5H14O7P2/c1-4(2)12-14(10,11)5(3,6)13(7,8)9/h4,6H,1-3H3,(H,10,11)(H2,7,8,9)
InChIKeyLEFNOLYDRKQHRK-UHFFFAOYSA-N
MW248.11 g/mol
LogP0.44
Rot. Bonds4

About [1-hydroxy-1-[hydroxy(propan-2-yloxy)phosphoryl]ethyl]phosphonic acid

[1-hydroxy-1-[hydroxy(propan-2-yloxy)phosphoryl]ethyl]phosphonic acid (PubChem CID 54028975) has the molecular formula C5H14O7P2 and a molecular weight of 248.11 g/mol. Its IUPAC name is [1-hydroxy-1-[hydroxy(propan-2-yloxy)phosphoryl]ethyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-1-[hydroxy(propan-2-yloxy)phosphoryl]ethyl]phosphonic acid
PubChem CID54028975
Molecular FormulaC5H14O7P2
Molecular Weight248.11 g/mol
Exact Mass248.02
IUPAC Name[1-hydroxy-1-[hydroxy(propan-2-yloxy)phosphoryl]ethyl]phosphonic acid
SMILESCC(C)OP(=O)(O)C(C)(O)P(=O)(O)O
InChIInChI=1S/C5H14O7P2/c1-4(2)12-14(10,11)5(3,6)13(7,8)9/h4,6H,1-3H3,(H,10,11)(H2,7,8,9)
InChIKeyLEFNOLYDRKQHRK-UHFFFAOYSA-N
XLogP0.44
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.11
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-1-[hydroxy(propan-2-yloxy)phosphoryl]ethyl]phosphonic acid?
The IUPAC name of [1-hydroxy-1-[hydroxy(propan-2-yloxy)phosphoryl]ethyl]phosphonic acid (CID 54028975) is [1-hydroxy-1-[hydroxy(propan-2-yloxy)phosphoryl]ethyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-1-[hydroxy(propan-2-yloxy)phosphoryl]ethyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-1-[hydroxy(propan-2-yloxy)phosphoryl]ethyl]phosphonic acid is CC(C)OP(=O)(O)C(C)(O)P(=O)(O)O.
What is the InChIKey of [1-hydroxy-1-[hydroxy(propan-2-yloxy)phosphoryl]ethyl]phosphonic acid?
The InChIKey is LEFNOLYDRKQHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14O7P2/c1-4(2)12-14(10,11)5(3,6)13(7,8)9/h4,6H,1-3H3,(H,10,11)(H2,7,8,9).
What are the key properties of [1-hydroxy-1-[hydroxy(propan-2-yloxy)phosphoryl]ethyl]phosphonic acid?
[1-hydroxy-1-[hydroxy(propan-2-yloxy)phosphoryl]ethyl]phosphonic acid has a molecular weight of 248.11 g/mol, XLogP of 0.44, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-1-[hydroxy(propan-2-yloxy)phosphoryl]ethyl]phosphonic acid is sourced from PubChem (CID 54028975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).