7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid

C12H17NO4 — CID 43167723

IUPAC7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid
SMILESCC1=CC(=O)N(CCCCCCC(=O)O)C1=O
InChIInChI=1S/C12H17NO4/c1-9-8-10(14)13(12(9)17)7-5-3-2-4-6-11(15)16/h8H,2-7H2,1H3,(H,15,16)
InChIKeyASQJOKZTRMHCSC-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.34
Rot. Bonds7

About 7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid

7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid (PubChem CID 43167723) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid.

Molecular Properties

Compound Name7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid
PubChem CID43167723
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid
SMILESCC1=CC(=O)N(CCCCCCC(=O)O)C1=O
InChIInChI=1S/C12H17NO4/c1-9-8-10(14)13(12(9)17)7-5-3-2-4-6-11(15)16/h8H,2-7H2,1H3,(H,15,16)
InChIKeyASQJOKZTRMHCSC-UHFFFAOYSA-N
XLogP1.34
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.34
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 7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid?
The IUPAC name of 7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid (CID 43167723) is 7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid.
What is the SMILES notation for 7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid?
The canonical SMILES for 7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid is CC1=CC(=O)N(CCCCCCC(=O)O)C1=O.
What is the InChIKey of 7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid?
The InChIKey is ASQJOKZTRMHCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-9-8-10(14)13(12(9)17)7-5-3-2-4-6-11(15)16/h8H,2-7H2,1H3,(H,15,16).
What are the key properties of 7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid?
7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid is sourced from PubChem (CID 43167723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).