1-(2-ethoxycarbonylprop-2-enoxy)butylphosphonic acid

C10H19O6P — CID 59930580

IUPAC1-(2-ethoxycarbonylprop-2-enoxy)butylphosphonic acid
SMILESC=C(COC(CCC)P(=O)(O)O)C(=O)OCC
InChIInChI=1S/C10H19O6P/c1-4-6-9(17(12,13)14)16-7-8(3)10(11)15-5-2/h9H,3-7H2,1-2H3,(H2,12,13,14)
InChIKeyPFSDGOSCKWQLKA-UHFFFAOYSA-N
MW266.23 g/mol
LogP1.43
Rot. Bonds8

About 1-(2-ethoxycarbonylprop-2-enoxy)butylphosphonic acid

1-(2-ethoxycarbonylprop-2-enoxy)butylphosphonic acid (PubChem CID 59930580) has the molecular formula C10H19O6P and a molecular weight of 266.23 g/mol. Its IUPAC name is 1-(2-ethoxycarbonylprop-2-enoxy)butylphosphonic acid.

Molecular Properties

Compound Name1-(2-ethoxycarbonylprop-2-enoxy)butylphosphonic acid
PubChem CID59930580
Molecular FormulaC10H19O6P
Molecular Weight266.23 g/mol
Exact Mass266.09
IUPAC Name1-(2-ethoxycarbonylprop-2-enoxy)butylphosphonic acid
SMILESC=C(COC(CCC)P(=O)(O)O)C(=O)OCC
InChIInChI=1S/C10H19O6P/c1-4-6-9(17(12,13)14)16-7-8(3)10(11)15-5-2/h9H,3-7H2,1-2H3,(H2,12,13,14)
InChIKeyPFSDGOSCKWQLKA-UHFFFAOYSA-N
XLogP1.43
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxycarbonylprop-2-enoxy)butylphosphonic acid?
The IUPAC name of 1-(2-ethoxycarbonylprop-2-enoxy)butylphosphonic acid (CID 59930580) is 1-(2-ethoxycarbonylprop-2-enoxy)butylphosphonic acid.
What is the SMILES notation for 1-(2-ethoxycarbonylprop-2-enoxy)butylphosphonic acid?
The canonical SMILES for 1-(2-ethoxycarbonylprop-2-enoxy)butylphosphonic acid is C=C(COC(CCC)P(=O)(O)O)C(=O)OCC.
What is the InChIKey of 1-(2-ethoxycarbonylprop-2-enoxy)butylphosphonic acid?
The InChIKey is PFSDGOSCKWQLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19O6P/c1-4-6-9(17(12,13)14)16-7-8(3)10(11)15-5-2/h9H,3-7H2,1-2H3,(H2,12,13,14).
What are the key properties of 1-(2-ethoxycarbonylprop-2-enoxy)butylphosphonic acid?
1-(2-ethoxycarbonylprop-2-enoxy)butylphosphonic acid has a molecular weight of 266.23 g/mol, XLogP of 1.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxycarbonylprop-2-enoxy)butylphosphonic acid is sourced from PubChem (CID 59930580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).