3-propoxypropylphosphonic acid

C6H15O4P — CID 89355602

IUPAC3-propoxypropylphosphonic acid
SMILESCCCOCCCP(=O)(O)O
InChIInChI=1S/C6H15O4P/c1-2-4-10-5-3-6-11(7,8)9/h2-6H2,1H3,(H2,7,8,9)
InChIKeyUISIJYLIBSTAPV-UHFFFAOYSA-N
MW182.16 g/mol
LogP0.98
Rot. Bonds6

About 3-propoxypropylphosphonic acid

3-propoxypropylphosphonic acid (PubChem CID 89355602) has the molecular formula C6H15O4P and a molecular weight of 182.16 g/mol. Its IUPAC name is 3-propoxypropylphosphonic acid.

Molecular Properties

Compound Name3-propoxypropylphosphonic acid
PubChem CID89355602
Molecular FormulaC6H15O4P
Molecular Weight182.16 g/mol
Exact Mass182.07
IUPAC Name3-propoxypropylphosphonic acid
SMILESCCCOCCCP(=O)(O)O
InChIInChI=1S/C6H15O4P/c1-2-4-10-5-3-6-11(7,8)9/h2-6H2,1H3,(H2,7,8,9)
InChIKeyUISIJYLIBSTAPV-UHFFFAOYSA-N
XLogP0.98
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.16
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-propoxypropylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[hydroxy(propoxy)phosphoryl]oxypropylphosphonic acid
CID 126688943
9-ethoxynonylphosphonic acid
CID 102391475
3-propoxypropyl dihydrogen phosphate
CID 87328262
8-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]octylphosphonic acid
CID 123132067
butylphosphonic acid;neodymium
CID 134499527
ethoxy-oxo-(3-phosphonopropoxy)phosphanium
CID 88773935
1-propoxy-3-(3-propoxypropoxy)propane
CID 90943526
hexylphosphonic acid;octylphosphonic acid
CID 155346901
azane;pentylphosphonic acid
CID 173073704
potassium;butylphosphonic acid;hydride
CID 174388690
CID 86733794
CID 86733794
octadecylphosphonic acid;zirconium
CID 87308115

Frequently Asked Questions

What is the IUPAC name of 3-propoxypropylphosphonic acid?
The IUPAC name of 3-propoxypropylphosphonic acid (CID 89355602) is 3-propoxypropylphosphonic acid.
What is the SMILES notation for 3-propoxypropylphosphonic acid?
The canonical SMILES for 3-propoxypropylphosphonic acid is CCCOCCCP(=O)(O)O.
What is the InChIKey of 3-propoxypropylphosphonic acid?
The InChIKey is UISIJYLIBSTAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15O4P/c1-2-4-10-5-3-6-11(7,8)9/h2-6H2,1H3,(H2,7,8,9).
What are the key properties of 3-propoxypropylphosphonic acid?
3-propoxypropylphosphonic acid has a molecular weight of 182.16 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propoxypropylphosphonic acid is sourced from PubChem (CID 89355602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).