propan-2-yloxycarbonylphosphonic acid

C4H9O5P — CID 512084

IUPACpropan-2-yloxycarbonylphosphonic acid
SMILESCC(C)OC(=O)P(=O)(O)O
InChIInChI=1S/C4H9O5P/c1-3(2)9-4(5)10(6,7)8/h3H,1-2H3,(H2,6,7,8)
InChIKeyPQUZYLCCYGSNMV-UHFFFAOYSA-N
MW168.08 g/mol
LogP0.71
Rot. Bonds2

About propan-2-yloxycarbonylphosphonic acid

propan-2-yloxycarbonylphosphonic acid (PubChem CID 512084) has the molecular formula C4H9O5P and a molecular weight of 168.08 g/mol. Its IUPAC name is propan-2-yloxycarbonylphosphonic acid.

Molecular Properties

Compound Namepropan-2-yloxycarbonylphosphonic acid
PubChem CID512084
Molecular FormulaC4H9O5P
Molecular Weight168.08 g/mol
Exact Mass168.02
IUPAC Namepropan-2-yloxycarbonylphosphonic acid
SMILESCC(C)OC(=O)P(=O)(O)O
InChIInChI=1S/C4H9O5P/c1-3(2)9-4(5)10(6,7)8/h3H,1-2H3,(H2,6,7,8)
InChIKeyPQUZYLCCYGSNMV-UHFFFAOYSA-N
XLogP0.71
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.08
LogP ≤ 50.71
H-Bond Donors ≤ 52
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 propan-2-yloxycarbonylphosphonic acid?
The IUPAC name of propan-2-yloxycarbonylphosphonic acid (CID 512084) is propan-2-yloxycarbonylphosphonic acid.
What is the SMILES notation for propan-2-yloxycarbonylphosphonic acid?
The canonical SMILES for propan-2-yloxycarbonylphosphonic acid is CC(C)OC(=O)P(=O)(O)O.
What is the InChIKey of propan-2-yloxycarbonylphosphonic acid?
The InChIKey is PQUZYLCCYGSNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9O5P/c1-3(2)9-4(5)10(6,7)8/h3H,1-2H3,(H2,6,7,8).
What are the key properties of propan-2-yloxycarbonylphosphonic acid?
propan-2-yloxycarbonylphosphonic acid has a molecular weight of 168.08 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yloxycarbonylphosphonic acid is sourced from PubChem (CID 512084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).