3-(2-methylprop-2-enoxy)propylphosphonic acid

C7H15O4P — CID 87235106

IUPAC3-(2-methylprop-2-enoxy)propylphosphonic acid
SMILESC=C(C)COCCCP(=O)(O)O
InChIInChI=1S/C7H15O4P/c1-7(2)6-11-4-3-5-12(8,9)10/h1,3-6H2,2H3,(H2,8,9,10)
InChIKeyOBUGREDMPHJECU-UHFFFAOYSA-N
MW194.17 g/mol
LogP1.15
Rot. Bonds6

About 3-(2-methylprop-2-enoxy)propylphosphonic acid

3-(2-methylprop-2-enoxy)propylphosphonic acid (PubChem CID 87235106) has the molecular formula C7H15O4P and a molecular weight of 194.17 g/mol. Its IUPAC name is 3-(2-methylprop-2-enoxy)propylphosphonic acid.

Molecular Properties

Compound Name3-(2-methylprop-2-enoxy)propylphosphonic acid
PubChem CID87235106
Molecular FormulaC7H15O4P
Molecular Weight194.17 g/mol
Exact Mass194.07
IUPAC Name3-(2-methylprop-2-enoxy)propylphosphonic acid
SMILESC=C(C)COCCCP(=O)(O)O
InChIInChI=1S/C7H15O4P/c1-7(2)6-11-4-3-5-12(8,9)10/h1,3-6H2,2H3,(H2,8,9,10)
InChIKeyOBUGREDMPHJECU-UHFFFAOYSA-N
XLogP1.15
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.17
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2-methylprop-2-enoxy)propylphosphonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-2-enoxy)propylphosphonic acid?
The IUPAC name of 3-(2-methylprop-2-enoxy)propylphosphonic acid (CID 87235106) is 3-(2-methylprop-2-enoxy)propylphosphonic acid.
What is the SMILES notation for 3-(2-methylprop-2-enoxy)propylphosphonic acid?
The canonical SMILES for 3-(2-methylprop-2-enoxy)propylphosphonic acid is C=C(C)COCCCP(=O)(O)O.
What is the InChIKey of 3-(2-methylprop-2-enoxy)propylphosphonic acid?
The InChIKey is OBUGREDMPHJECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15O4P/c1-7(2)6-11-4-3-5-12(8,9)10/h1,3-6H2,2H3,(H2,8,9,10).
What are the key properties of 3-(2-methylprop-2-enoxy)propylphosphonic acid?
3-(2-methylprop-2-enoxy)propylphosphonic acid has a molecular weight of 194.17 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enoxy)propylphosphonic acid is sourced from PubChem (CID 87235106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).