3-hydroxyprop-1-ynylphosphonic acid

C3H5O4P — CID 88775672

IUPAC3-hydroxyprop-1-ynylphosphonic acid
SMILESO=P(O)(O)C#CCO
InChIInChI=1S/C3H5O4P/c4-2-1-3-8(5,6)7/h4H,2H2,(H2,5,6,7)
InChIKeyWZIYQZURVMGICL-UHFFFAOYSA-N
MW136.04 g/mol
LogP-0.88
Rot. Bonds

About 3-hydroxyprop-1-ynylphosphonic acid

3-hydroxyprop-1-ynylphosphonic acid (PubChem CID 88775672) has the molecular formula C3H5O4P and a molecular weight of 136.04 g/mol. Its IUPAC name is 3-hydroxyprop-1-ynylphosphonic acid.

Molecular Properties

Compound Name3-hydroxyprop-1-ynylphosphonic acid
PubChem CID88775672
Molecular FormulaC3H5O4P
Molecular Weight136.04 g/mol
Exact Mass135.99
IUPAC Name3-hydroxyprop-1-ynylphosphonic acid
SMILESO=P(O)(O)C#CCO
InChIInChI=1S/C3H5O4P/c4-2-1-3-8(5,6)7/h4H,2H2,(H2,5,6,7)
InChIKeyWZIYQZURVMGICL-UHFFFAOYSA-N
XLogP-0.88
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.04
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxyprop-1-ynylphosphonic acid?
The IUPAC name of 3-hydroxyprop-1-ynylphosphonic acid (CID 88775672) is 3-hydroxyprop-1-ynylphosphonic acid.
What is the SMILES notation for 3-hydroxyprop-1-ynylphosphonic acid?
The canonical SMILES for 3-hydroxyprop-1-ynylphosphonic acid is O=P(O)(O)C#CCO.
What is the InChIKey of 3-hydroxyprop-1-ynylphosphonic acid?
The InChIKey is WZIYQZURVMGICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5O4P/c4-2-1-3-8(5,6)7/h4H,2H2,(H2,5,6,7).
What are the key properties of 3-hydroxyprop-1-ynylphosphonic acid?
3-hydroxyprop-1-ynylphosphonic acid has a molecular weight of 136.04 g/mol, XLogP of -0.88, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyprop-1-ynylphosphonic acid is sourced from PubChem (CID 88775672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).