6-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]hexanoic acid

C12H17NO4 — CID 21475669

IUPAC6-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]hexanoic acid
SMILESO=Cc1ccc(CO)n1CCCCCC(=O)O
InChIInChI=1S/C12H17NO4/c14-8-10-5-6-11(9-15)13(10)7-3-1-2-4-12(16)17/h5-6,8,15H,1-4,7,9H2,(H,16,17)
InChIKeyFLGAHUVWKPWJPY-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.44
Rot. Bonds8

About 6-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]hexanoic acid

6-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]hexanoic acid (PubChem CID 21475669) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 6-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]hexanoic acid
PubChem CID21475669
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name6-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]hexanoic acid
SMILESO=Cc1ccc(CO)n1CCCCCC(=O)O
InChIInChI=1S/C12H17NO4/c14-8-10-5-6-11(9-15)13(10)7-3-1-2-4-12(16)17/h5-6,8,15H,1-4,7,9H2,(H,16,17)
InChIKeyFLGAHUVWKPWJPY-UHFFFAOYSA-N
XLogP1.44
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]hexanoic acid?
The IUPAC name of 6-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]hexanoic acid (CID 21475669) is 6-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]hexanoic acid?
The canonical SMILES for 6-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]hexanoic acid is O=Cc1ccc(CO)n1CCCCCC(=O)O.
What is the InChIKey of 6-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]hexanoic acid?
The InChIKey is FLGAHUVWKPWJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c14-8-10-5-6-11(9-15)13(10)7-3-1-2-4-12(16)17/h5-6,8,15H,1-4,7,9H2,(H,16,17).
What are the key properties of 6-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]hexanoic acid?
6-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]hexanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]hexanoic acid is sourced from PubChem (CID 21475669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).