3-(2,5-dioxopyrrol-1-yl)-5-hydroxy-2,2-bis(2-hydroxyethyl)pentanoic acid

C13H19NO7 — CID 53482093

IUPAC3-(2,5-dioxopyrrol-1-yl)-5-hydroxy-2,2-bis(2-hydroxyethyl)pentanoic acid
SMILESO=C1C=CC(=O)N1C(CCO)C(CCO)(CCO)C(=O)O
InChIInChI=1S/C13H19NO7/c15-6-3-9(14-10(18)1-2-11(14)19)13(4-7-16,5-8-17)12(20)21/h1-2,9,15-17H,3-8H2,(H,20,21)
InChIKeyAMOPUHDFPSFVHL-UHFFFAOYSA-N
MW301.29 g/mol
LogP-1.50
Rot. Bonds9

About 3-(2,5-dioxopyrrol-1-yl)-5-hydroxy-2,2-bis(2-hydroxyethyl)pentanoic acid

3-(2,5-dioxopyrrol-1-yl)-5-hydroxy-2,2-bis(2-hydroxyethyl)pentanoic acid (PubChem CID 53482093) has the molecular formula C13H19NO7 and a molecular weight of 301.29 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-5-hydroxy-2,2-bis(2-hydroxyethyl)pentanoic acid.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)-5-hydroxy-2,2-bis(2-hydroxyethyl)pentanoic acid
PubChem CID53482093
Molecular FormulaC13H19NO7
Molecular Weight301.29 g/mol
Exact Mass301.12
IUPAC Name3-(2,5-dioxopyrrol-1-yl)-5-hydroxy-2,2-bis(2-hydroxyethyl)pentanoic acid
SMILESO=C1C=CC(=O)N1C(CCO)C(CCO)(CCO)C(=O)O
InChIInChI=1S/C13H19NO7/c15-6-3-9(14-10(18)1-2-11(14)19)13(4-7-16,5-8-17)12(20)21/h1-2,9,15-17H,3-8H2,(H,20,21)
InChIKeyAMOPUHDFPSFVHL-UHFFFAOYSA-N
XLogP-1.50
TPSA135.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 5-1.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-5-hydroxy-2,2-bis(2-hydroxyethyl)pentanoic acid?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-5-hydroxy-2,2-bis(2-hydroxyethyl)pentanoic acid (CID 53482093) is 3-(2,5-dioxopyrrol-1-yl)-5-hydroxy-2,2-bis(2-hydroxyethyl)pentanoic acid.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-5-hydroxy-2,2-bis(2-hydroxyethyl)pentanoic acid?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-5-hydroxy-2,2-bis(2-hydroxyethyl)pentanoic acid is O=C1C=CC(=O)N1C(CCO)C(CCO)(CCO)C(=O)O.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-5-hydroxy-2,2-bis(2-hydroxyethyl)pentanoic acid?
The InChIKey is AMOPUHDFPSFVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO7/c15-6-3-9(14-10(18)1-2-11(14)19)13(4-7-16,5-8-17)12(20)21/h1-2,9,15-17H,3-8H2,(H,20,21).
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-5-hydroxy-2,2-bis(2-hydroxyethyl)pentanoic acid?
3-(2,5-dioxopyrrol-1-yl)-5-hydroxy-2,2-bis(2-hydroxyethyl)pentanoic acid has a molecular weight of 301.29 g/mol, XLogP of -1.50, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)-5-hydroxy-2,2-bis(2-hydroxyethyl)pentanoic acid is sourced from PubChem (CID 53482093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).