2-(2-methylprop-2-enoxy)ethylphosphonic acid

C6H13O4P — CID 18448208

IUPAC2-(2-methylprop-2-enoxy)ethylphosphonic acid
SMILESC=C(C)COCCP(=O)(O)O
InChIInChI=1S/C6H13O4P/c1-6(2)5-10-3-4-11(7,8)9/h1,3-5H2,2H3,(H2,7,8,9)
InChIKeyKEBRWWOPGWORLP-UHFFFAOYSA-N
MW180.14 g/mol
LogP0.76
Rot. Bonds5

About 2-(2-methylprop-2-enoxy)ethylphosphonic acid

2-(2-methylprop-2-enoxy)ethylphosphonic acid (PubChem CID 18448208) has the molecular formula C6H13O4P and a molecular weight of 180.14 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoxy)ethylphosphonic acid.

Molecular Properties

Compound Name2-(2-methylprop-2-enoxy)ethylphosphonic acid
PubChem CID18448208
Molecular FormulaC6H13O4P
Molecular Weight180.14 g/mol
Exact Mass180.06
IUPAC Name2-(2-methylprop-2-enoxy)ethylphosphonic acid
SMILESC=C(C)COCCP(=O)(O)O
InChIInChI=1S/C6H13O4P/c1-6(2)5-10-3-4-11(7,8)9/h1,3-5H2,2H3,(H2,7,8,9)
InChIKeyKEBRWWOPGWORLP-UHFFFAOYSA-N
XLogP0.76
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.14
LogP ≤ 50.76
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoxy)ethylphosphonic acid?
The IUPAC name of 2-(2-methylprop-2-enoxy)ethylphosphonic acid (CID 18448208) is 2-(2-methylprop-2-enoxy)ethylphosphonic acid.
What is the SMILES notation for 2-(2-methylprop-2-enoxy)ethylphosphonic acid?
The canonical SMILES for 2-(2-methylprop-2-enoxy)ethylphosphonic acid is C=C(C)COCCP(=O)(O)O.
What is the InChIKey of 2-(2-methylprop-2-enoxy)ethylphosphonic acid?
The InChIKey is KEBRWWOPGWORLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O4P/c1-6(2)5-10-3-4-11(7,8)9/h1,3-5H2,2H3,(H2,7,8,9).
What are the key properties of 2-(2-methylprop-2-enoxy)ethylphosphonic acid?
2-(2-methylprop-2-enoxy)ethylphosphonic acid has a molecular weight of 180.14 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoxy)ethylphosphonic acid is sourced from PubChem (CID 18448208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).