8-(3-methyl-2,5-dioxopyrrol-1-yl)octanoic acid

C13H19NO4 — CID 57309520

IUPAC8-(3-methyl-2,5-dioxopyrrol-1-yl)octanoic acid
SMILESCC1=CC(=O)N(CCCCCCCC(=O)O)C1=O
InChIInChI=1S/C13H19NO4/c1-10-9-11(15)14(13(10)18)8-6-4-2-3-5-7-12(16)17/h9H,2-8H2,1H3,(H,16,17)
InChIKeyHTARVUOBGWWHJX-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.73
Rot. Bonds8

About 8-(3-methyl-2,5-dioxopyrrol-1-yl)octanoic acid

8-(3-methyl-2,5-dioxopyrrol-1-yl)octanoic acid (PubChem CID 57309520) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 8-(3-methyl-2,5-dioxopyrrol-1-yl)octanoic acid.

Molecular Properties

Compound Name8-(3-methyl-2,5-dioxopyrrol-1-yl)octanoic acid
PubChem CID57309520
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name8-(3-methyl-2,5-dioxopyrrol-1-yl)octanoic acid
SMILESCC1=CC(=O)N(CCCCCCCC(=O)O)C1=O
InChIInChI=1S/C13H19NO4/c1-10-9-11(15)14(13(10)18)8-6-4-2-3-5-7-12(16)17/h9H,2-8H2,1H3,(H,16,17)
InChIKeyHTARVUOBGWWHJX-UHFFFAOYSA-N
XLogP1.73
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 8-(3-methyl-2,5-dioxopyrrol-1-yl)octanoic acid?
The IUPAC name of 8-(3-methyl-2,5-dioxopyrrol-1-yl)octanoic acid (CID 57309520) is 8-(3-methyl-2,5-dioxopyrrol-1-yl)octanoic acid.
What is the SMILES notation for 8-(3-methyl-2,5-dioxopyrrol-1-yl)octanoic acid?
The canonical SMILES for 8-(3-methyl-2,5-dioxopyrrol-1-yl)octanoic acid is CC1=CC(=O)N(CCCCCCCC(=O)O)C1=O.
What is the InChIKey of 8-(3-methyl-2,5-dioxopyrrol-1-yl)octanoic acid?
The InChIKey is HTARVUOBGWWHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-10-9-11(15)14(13(10)18)8-6-4-2-3-5-7-12(16)17/h9H,2-8H2,1H3,(H,16,17).
What are the key properties of 8-(3-methyl-2,5-dioxopyrrol-1-yl)octanoic acid?
8-(3-methyl-2,5-dioxopyrrol-1-yl)octanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methyl-2,5-dioxopyrrol-1-yl)octanoic acid is sourced from PubChem (CID 57309520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).