3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)undecanoic acid

C17H27NO4 — CID 57253253

IUPAC3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)undecanoic acid
SMILESCCCCCCCCC(CC(=O)O)N1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C17H27NO4/c1-4-5-6-7-8-9-10-14(11-15(19)20)18-16(21)12(2)13(3)17(18)22/h14H,4-11H2,1-3H3,(H,19,20)
InChIKeyCLRYCMRJPFSNOM-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.29
Rot. Bonds10

About 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)undecanoic acid

3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)undecanoic acid (PubChem CID 57253253) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)undecanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)undecanoic acid
PubChem CID57253253
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)undecanoic acid
SMILESCCCCCCCCC(CC(=O)O)N1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C17H27NO4/c1-4-5-6-7-8-9-10-14(11-15(19)20)18-16(21)12(2)13(3)17(18)22/h14H,4-11H2,1-3H3,(H,19,20)
InChIKeyCLRYCMRJPFSNOM-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
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 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)undecanoic acid?
The IUPAC name of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)undecanoic acid (CID 57253253) is 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)undecanoic acid.
What is the SMILES notation for 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)undecanoic acid?
The canonical SMILES for 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)undecanoic acid is CCCCCCCCC(CC(=O)O)N1C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)undecanoic acid?
The InChIKey is CLRYCMRJPFSNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-4-5-6-7-8-9-10-14(11-15(19)20)18-16(21)12(2)13(3)17(18)22/h14H,4-11H2,1-3H3,(H,19,20).
What are the key properties of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)undecanoic acid?
3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)undecanoic acid has a molecular weight of 309.41 g/mol, XLogP of 3.29, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)undecanoic acid is sourced from PubChem (CID 57253253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).