2-(2,5-dioxopyrrol-1-yl)-2,3-dimethylundecanoic acid

C17H27NO4 — CID 22114221

IUPAC2-(2,5-dioxopyrrol-1-yl)-2,3-dimethylundecanoic acid
SMILESCCCCCCCCC(C)C(C)(C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C17H27NO4/c1-4-5-6-7-8-9-10-13(2)17(3,16(21)22)18-14(19)11-12-15(18)20/h11-13H,4-10H2,1-3H3,(H,21,22)
InChIKeyUWOPFUPQBXEODJ-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.14
Rot. Bonds10

About 2-(2,5-dioxopyrrol-1-yl)-2,3-dimethylundecanoic acid

2-(2,5-dioxopyrrol-1-yl)-2,3-dimethylundecanoic acid (PubChem CID 22114221) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)-2,3-dimethylundecanoic acid.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)-2,3-dimethylundecanoic acid
PubChem CID22114221
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name2-(2,5-dioxopyrrol-1-yl)-2,3-dimethylundecanoic acid
SMILESCCCCCCCCC(C)C(C)(C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C17H27NO4/c1-4-5-6-7-8-9-10-13(2)17(3,16(21)22)18-14(19)11-12-15(18)20/h11-13H,4-10H2,1-3H3,(H,21,22)
InChIKeyUWOPFUPQBXEODJ-UHFFFAOYSA-N
XLogP3.14
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.14
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 2-(2,5-dioxopyrrol-1-yl)-2,3-dimethylundecanoic acid?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)-2,3-dimethylundecanoic acid (CID 22114221) is 2-(2,5-dioxopyrrol-1-yl)-2,3-dimethylundecanoic acid.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)-2,3-dimethylundecanoic acid?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)-2,3-dimethylundecanoic acid is CCCCCCCCC(C)C(C)(C(=O)O)N1C(=O)C=CC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)-2,3-dimethylundecanoic acid?
The InChIKey is UWOPFUPQBXEODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-4-5-6-7-8-9-10-13(2)17(3,16(21)22)18-14(19)11-12-15(18)20/h11-13H,4-10H2,1-3H3,(H,21,22).
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)-2,3-dimethylundecanoic acid?
2-(2,5-dioxopyrrol-1-yl)-2,3-dimethylundecanoic acid has a molecular weight of 309.41 g/mol, XLogP of 3.14, 10 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)-2,3-dimethylundecanoic acid is sourced from PubChem (CID 22114221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).