6-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)hexanoic acid

C11H17NO4 — CID 154691412

IUPAC6-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)hexanoic acid
SMILESCC1(O)C=CC(=O)N1CCCCCC(=O)O
InChIInChI=1S/C11H17NO4/c1-11(16)7-6-9(13)12(11)8-4-2-3-5-10(14)15/h6-7,16H,2-5,8H2,1H3,(H,14,15)
InChIKeyZPSMNNADAKCMHW-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.74
Rot. Bonds6

About 6-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)hexanoic acid

6-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)hexanoic acid (PubChem CID 154691412) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 6-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)hexanoic acid.

Molecular Properties

Compound Name6-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)hexanoic acid
PubChem CID154691412
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name6-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)hexanoic acid
SMILESCC1(O)C=CC(=O)N1CCCCCC(=O)O
InChIInChI=1S/C11H17NO4/c1-11(16)7-6-9(13)12(11)8-4-2-3-5-10(14)15/h6-7,16H,2-5,8H2,1H3,(H,14,15)
InChIKeyZPSMNNADAKCMHW-UHFFFAOYSA-N
XLogP0.74
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)hexanoic acid?
The IUPAC name of 6-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)hexanoic acid (CID 154691412) is 6-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)hexanoic acid.
What is the SMILES notation for 6-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)hexanoic acid?
The canonical SMILES for 6-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)hexanoic acid is CC1(O)C=CC(=O)N1CCCCCC(=O)O.
What is the InChIKey of 6-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)hexanoic acid?
The InChIKey is ZPSMNNADAKCMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-11(16)7-6-9(13)12(11)8-4-2-3-5-10(14)15/h6-7,16H,2-5,8H2,1H3,(H,14,15).
What are the key properties of 6-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)hexanoic acid?
6-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)hexanoic acid has a molecular weight of 227.26 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)hexanoic acid is sourced from PubChem (CID 154691412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).