3-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phosphoryl]propanoic acid

C13H23O7P — CID 58974155

About 3-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phosphoryl]propanoic acid

3-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phosphoryl]propanoic acid (PubChem CID 58974155) has the molecular formula C13H23O7P and a molecular weight of 322.29 g/mol. Its IUPAC name is 3-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phosphoryl]propanoic acid.

Molecular Properties

• Compound Name: 3-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phosphoryl]propanoic acid
• PubChem CID: 58974155
• Molecular Formula: C13H23O7P
• Molecular Weight: 322.29 g/mol
• Exact Mass: 322.12
• IUPAC Name: 3-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phosphoryl]propanoic acid
• SMILES: C=C(C)C(=O)OCCOCCOP(=O)(CC)CCC(=O)O
• InChI: InChI=1S/C13H23O7P/c1-4-21(17,10-5-12(14)15)20-9-7-18-6-8-19-13(16)11(2)3/h2,4-10H2,1,3H3,(H,14,15)
• InChIKey: IMRSYDISJVKDOE-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	322.29
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phosphoryl]propanoic acid?

The IUPAC name of 3-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phosphoryl]propanoic acid (CID 58974155) is 3-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phosphoryl]propanoic acid.

What is the SMILES notation for 3-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phosphoryl]propanoic acid?

The canonical SMILES for 3-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phosphoryl]propanoic acid is C=C(C)C(=O)OCCOCCOP(=O)(CC)CCC(=O)O.

What is the InChIKey of 3-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phosphoryl]propanoic acid?

The InChIKey is IMRSYDISJVKDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23O7P/c1-4-21(17,10-5-12(14)15)20-9-7-18-6-8-19-13(16)11(2)3/h2,4-10H2,1,3H3,(H,14,15).

What are the key properties of 3-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phosphoryl]propanoic acid?

3-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phosphoryl]propanoic acid has a molecular weight of 322.29 g/mol, XLogP of 1.91, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phosphoryl]propanoic acid is sourced from PubChem (CID 58974155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).