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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Related Compounds

bis(7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid);zinc
CID 162224354
3-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]propanoic acid
CID 14462388
1-[6-(hydroxymethoxy)hexyl]-3-methylpyrrole-2,5-dione
CID 153371752
zinc;bis(12-(3-methyl-2,5-dioxopyrrol-1-yl)dodecanoate);bis(13-(3-methyl-2,5-dioxopyrrol-1-yl)tridecanoic acid)
CID 173305099
4-(3-methyl-2,5-dioxopyrrol-1-yl)butanamide
CID 60864499
3-[2-[(2,5-dioxopyrrol-1-yl)methoxy]ethoxy]propanoic acid
CID 158933695
3-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoic acid;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoate
CID 159479557
1-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione
CID 139443419
22-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-20-oxodocosanoic acid
CID 123221615
3-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]propanoic acid
CID 13225972
3,4-dimethyl-1-[6-(3-methyl-2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione
CID 67882651
2-hydroxy-2-methyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
CID 66171632

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).