6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexanoic acid

C12H17NO4 — CID 586721

IUPAC6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexanoic acid
SMILESCC1=C(C)C(=O)N(CCCCCC(=O)O)C1=O
InChIInChI=1S/C12H17NO4/c1-8-9(2)12(17)13(11(8)16)7-5-3-4-6-10(14)15/h3-7H2,1-2H3,(H,14,15)
InChIKeyLQRDWDFBWXZAOS-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.34
Rot. Bonds6

About 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexanoic acid

6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexanoic acid (PubChem CID 586721) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexanoic acid.

Molecular Properties

Compound Name6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexanoic acid
PubChem CID586721
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexanoic acid
SMILESCC1=C(C)C(=O)N(CCCCCC(=O)O)C1=O
InChIInChI=1S/C12H17NO4/c1-8-9(2)12(17)13(11(8)16)7-5-3-4-6-10(14)15/h3-7H2,1-2H3,(H,14,15)
InChIKeyLQRDWDFBWXZAOS-UHFFFAOYSA-N
XLogP1.34
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexanoic acid?
The IUPAC name of 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexanoic acid (CID 586721) is 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexanoic acid.
What is the SMILES notation for 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexanoic acid?
The canonical SMILES for 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexanoic acid is CC1=C(C)C(=O)N(CCCCCC(=O)O)C1=O.
What is the InChIKey of 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexanoic acid?
The InChIKey is LQRDWDFBWXZAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8-9(2)12(17)13(11(8)16)7-5-3-4-6-10(14)15/h3-7H2,1-2H3,(H,14,15).
What are the key properties of 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexanoic acid?
6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexanoic acid is sourced from PubChem (CID 586721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).