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

C12H17NO6 — CID 67514110

IUPAC3-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoic acid
SMILESCC1=CC(=O)N(CCOCCOCCC(=O)O)C1=O
InChIInChI=1S/C12H17NO6/c1-9-8-10(14)13(12(9)17)3-5-19-7-6-18-4-2-11(15)16/h8H,2-7H2,1H3,(H,15,16)
InChIKeyLHKCRNLFVZVYRB-UHFFFAOYSA-N
MW271.27 g/mol
LogP-0.19
Rot. Bonds9

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

3-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoic acid (PubChem CID 67514110) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is 3-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoic acid
PubChem CID67514110
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name3-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoic acid
SMILESCC1=CC(=O)N(CCOCCOCCC(=O)O)C1=O
InChIInChI=1S/C12H17NO6/c1-9-8-10(14)13(12(9)17)3-5-19-7-6-18-4-2-11(15)16/h8H,2-7H2,1H3,(H,15,16)
InChIKeyLHKCRNLFVZVYRB-UHFFFAOYSA-N
XLogP-0.19
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-methyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoic acid (CID 67514110) is 3-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoic acid is CC1=CC(=O)N(CCOCCOCCC(=O)O)C1=O.
What is the InChIKey of 3-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoic acid?
The InChIKey is LHKCRNLFVZVYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6/c1-9-8-10(14)13(12(9)17)3-5-19-7-6-18-4-2-11(15)16/h8H,2-7H2,1H3,(H,15,16).
What are the key properties of 3-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoic acid?
3-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoic acid has a molecular weight of 271.27 g/mol, XLogP of -0.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 67514110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).