1-[(E)-2-methylbut-2-enoyl]oxyethylphosphonic acid

C7H13O5P — CID 142670732

IUPAC1-[(E)-2-methylbut-2-enoyl]oxyethylphosphonic acid
SMILESC/C=C(\C)C(=O)OC(C)P(=O)(O)O
InChIInChI=1S/C7H13O5P/c1-4-5(2)7(8)12-6(3)13(9,10)11/h4,6H,1-3H3,(H2,9,10,11)/b5-4+
InChIKeyAKAKJCRIMQSGAT-SNAWJCMRSA-N
MW208.15 g/mol
LogP1.02
Rot. Bonds3

About 1-[(E)-2-methylbut-2-enoyl]oxyethylphosphonic acid

1-[(E)-2-methylbut-2-enoyl]oxyethylphosphonic acid (PubChem CID 142670732) has the molecular formula C7H13O5P and a molecular weight of 208.15 g/mol. Its IUPAC name is 1-[(E)-2-methylbut-2-enoyl]oxyethylphosphonic acid.

Molecular Properties

Compound Name1-[(E)-2-methylbut-2-enoyl]oxyethylphosphonic acid
PubChem CID142670732
Molecular FormulaC7H13O5P
Molecular Weight208.15 g/mol
Exact Mass208.05
IUPAC Name1-[(E)-2-methylbut-2-enoyl]oxyethylphosphonic acid
SMILESC/C=C(\C)C(=O)OC(C)P(=O)(O)O
InChIInChI=1S/C7H13O5P/c1-4-5(2)7(8)12-6(3)13(9,10)11/h4,6H,1-3H3,(H2,9,10,11)/b5-4+
InChIKeyAKAKJCRIMQSGAT-SNAWJCMRSA-N
XLogP1.02
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.15
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(E)-2-methylbut-2-enoyl]oxyethylphosphonic acid?
The IUPAC name of 1-[(E)-2-methylbut-2-enoyl]oxyethylphosphonic acid (CID 142670732) is 1-[(E)-2-methylbut-2-enoyl]oxyethylphosphonic acid.
What is the SMILES notation for 1-[(E)-2-methylbut-2-enoyl]oxyethylphosphonic acid?
The canonical SMILES for 1-[(E)-2-methylbut-2-enoyl]oxyethylphosphonic acid is C/C=C(\C)C(=O)OC(C)P(=O)(O)O.
What is the InChIKey of 1-[(E)-2-methylbut-2-enoyl]oxyethylphosphonic acid?
The InChIKey is AKAKJCRIMQSGAT-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H13O5P/c1-4-5(2)7(8)12-6(3)13(9,10)11/h4,6H,1-3H3,(H2,9,10,11)/b5-4+.
What are the key properties of 1-[(E)-2-methylbut-2-enoyl]oxyethylphosphonic acid?
1-[(E)-2-methylbut-2-enoyl]oxyethylphosphonic acid has a molecular weight of 208.15 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-methylbut-2-enoyl]oxyethylphosphonic acid is sourced from PubChem (CID 142670732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).