3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoic acid

C13H19NO7 — CID 70980870

IUPAC3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCOCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H19NO7/c15-11-1-2-12(16)14(11)4-6-20-8-10-21-9-7-19-5-3-13(17)18/h1-2H,3-10H2,(H,17,18)
InChIKeyYSFOTVPQFVYTQX-UHFFFAOYSA-N
MW301.30 g/mol
LogP-0.56
Rot. Bonds12

About 3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 70980870) has the molecular formula C13H19NO7 and a molecular weight of 301.30 g/mol. Its IUPAC name is 3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID70980870
Molecular FormulaC13H19NO7
Molecular Weight301.30 g/mol
Exact Mass301.12
IUPAC Name3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCOCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H19NO7/c15-11-1-2-12(16)14(11)4-6-20-8-10-21-9-7-19-5-3-13(17)18/h1-2H,3-10H2,(H,17,18)
InChIKeyYSFOTVPQFVYTQX-UHFFFAOYSA-N
XLogP-0.56
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoic acid (CID 70980870) is 3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoic acid is O=C(O)CCOCCOCCOCCN1C(=O)C=CC1=O.
What is the InChIKey of 3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is YSFOTVPQFVYTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO7/c15-11-1-2-12(16)14(11)4-6-20-8-10-21-9-7-19-5-3-13(17)18/h1-2H,3-10H2,(H,17,18).
What are the key properties of 3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 301.30 g/mol, XLogP of -0.56, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 70980870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).