2-(2,5-dioxopyrrol-1-yl)octanoic acid

C12H17NO4 — CID 21116846

IUPAC2-(2,5-dioxopyrrol-1-yl)octanoic acid
SMILESCCCCCCC(C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C12H17NO4/c1-2-3-4-5-6-9(12(16)17)13-10(14)7-8-11(13)15/h7-9H,2-6H2,1H3,(H,16,17)
InChIKeyFWHOKPLYINWDNN-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.34
Rot. Bonds7

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

2-(2,5-dioxopyrrol-1-yl)octanoic acid (PubChem CID 21116846) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)octanoic acid.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)octanoic acid
PubChem CID21116846
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-(2,5-dioxopyrrol-1-yl)octanoic acid
SMILESCCCCCCC(C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C12H17NO4/c1-2-3-4-5-6-9(12(16)17)13-10(14)7-8-11(13)15/h7-9H,2-6H2,1H3,(H,16,17)
InChIKeyFWHOKPLYINWDNN-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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Related Compounds

2-(2,5-dioxopyrrol-1-yl)undecanoic acid
CID 18477222
2-(2,5-dioxopyrrol-1-yl)-6-(methylamino)hexanoic acid;ethane
CID 142561754
2-(2,5-dioxopyrrol-1-yl)hexanoyl chloride
CID 86594965
2,6-bis(2,5-dioxopyrrol-1-yl)hexanoic acid;1-[6-(2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione;1-[(2,5-dioxopyrrol-1-yl)methoxymethyl]pyrrole-2,5-dione
CID 159525220
calcium;2-(2,5-dioxopyrrol-1-yl)undecanoate;prop-2-enoate
CID 66635943
zinc;2-(2,5-dioxopyrrol-1-yl)undecanoate;prop-2-enoate
CID 66635941
1-heptan-2-ylpyrrole-2,5-dione
CID 22388775
(2S)-2-(2,5-dioxopyrrol-1-yl)pentanedioic acid
CID 82679809
1-(1-hydroxyhexyl)pyrrole-2,5-dione
CID 121483359
2-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexadecanoic acid
CID 54422331
octyl 2-(2,5-dioxopyrrol-1-yl)butanoate
CID 139844277
2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexanoic acid
CID 19591320

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrol-1-yl)octanoic acid?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)octanoic acid (CID 21116846) is 2-(2,5-dioxopyrrol-1-yl)octanoic acid.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)octanoic acid?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)octanoic acid is CCCCCCC(C(=O)O)N1C(=O)C=CC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)octanoic acid?
The InChIKey is FWHOKPLYINWDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-2-3-4-5-6-9(12(16)17)13-10(14)7-8-11(13)15/h7-9H,2-6H2,1H3,(H,16,17).
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)octanoic acid?
2-(2,5-dioxopyrrol-1-yl)octanoic 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 2-(2,5-dioxopyrrol-1-yl)octanoic acid is sourced from PubChem (CID 21116846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).