1,2-dihydroxypropylphosphonic acid

C3H9O5P — CID 13341041

IUPAC1,2-dihydroxypropylphosphonic acid
SMILESCC(O)C(O)P(=O)(O)O
InChIInChI=1S/C3H9O5P/c1-2(4)3(5)9(6,7)8/h2-5H,1H3,(H2,6,7,8)
InChIKeyMXMXXUIOCREOTJ-UHFFFAOYSA-N
MW156.07 g/mol
LogP-1.14
Rot. Bonds2

About 1,2-dihydroxypropylphosphonic acid

1,2-dihydroxypropylphosphonic acid (PubChem CID 13341041) has the molecular formula C3H9O5P and a molecular weight of 156.07 g/mol. Its IUPAC name is 1,2-dihydroxypropylphosphonic acid.

Molecular Properties

Compound Name1,2-dihydroxypropylphosphonic acid
PubChem CID13341041
Molecular FormulaC3H9O5P
Molecular Weight156.07 g/mol
Exact Mass156.02
IUPAC Name1,2-dihydroxypropylphosphonic acid
SMILESCC(O)C(O)P(=O)(O)O
InChIInChI=1S/C3H9O5P/c1-2(4)3(5)9(6,7)8/h2-5H,1H3,(H2,6,7,8)
InChIKeyMXMXXUIOCREOTJ-UHFFFAOYSA-N
XLogP-1.14
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.07
LogP ≤ 5-1.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroxypropylphosphonic acid?
The IUPAC name of 1,2-dihydroxypropylphosphonic acid (CID 13341041) is 1,2-dihydroxypropylphosphonic acid.
What is the SMILES notation for 1,2-dihydroxypropylphosphonic acid?
The canonical SMILES for 1,2-dihydroxypropylphosphonic acid is CC(O)C(O)P(=O)(O)O.
What is the InChIKey of 1,2-dihydroxypropylphosphonic acid?
The InChIKey is MXMXXUIOCREOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9O5P/c1-2(4)3(5)9(6,7)8/h2-5H,1H3,(H2,6,7,8).
What are the key properties of 1,2-dihydroxypropylphosphonic acid?
1,2-dihydroxypropylphosphonic acid has a molecular weight of 156.07 g/mol, XLogP of -1.14, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxypropylphosphonic acid is sourced from PubChem (CID 13341041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).