1-decylpyrrole-2-carboxylic acid

C15H25NO2 — CID 79103270

IUPAC1-decylpyrrole-2-carboxylic acid
SMILESCCCCCCCCCCn1cccc1C(=O)O
InChIInChI=1S/C15H25NO2/c1-2-3-4-5-6-7-8-9-12-16-13-10-11-14(16)15(17)18/h10-11,13H,2-9,12H2,1H3,(H,17,18)
InChIKeyHMMVQUXSIHTUKV-UHFFFAOYSA-N
MW251.37 g/mol
LogP4.33
Rot. Bonds10

About 1-decylpyrrole-2-carboxylic acid

1-decylpyrrole-2-carboxylic acid (PubChem CID 79103270) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 1-decylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-decylpyrrole-2-carboxylic acid
PubChem CID79103270
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name1-decylpyrrole-2-carboxylic acid
SMILESCCCCCCCCCCn1cccc1C(=O)O
InChIInChI=1S/C15H25NO2/c1-2-3-4-5-6-7-8-9-12-16-13-10-11-14(16)15(17)18/h10-11,13H,2-9,12H2,1H3,(H,17,18)
InChIKeyHMMVQUXSIHTUKV-UHFFFAOYSA-N
XLogP4.33
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-decylpyrrole-2-carboxylic acid?
The IUPAC name of 1-decylpyrrole-2-carboxylic acid (CID 79103270) is 1-decylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-decylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-decylpyrrole-2-carboxylic acid is CCCCCCCCCCn1cccc1C(=O)O.
What is the InChIKey of 1-decylpyrrole-2-carboxylic acid?
The InChIKey is HMMVQUXSIHTUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-2-3-4-5-6-7-8-9-12-16-13-10-11-14(16)15(17)18/h10-11,13H,2-9,12H2,1H3,(H,17,18).
What are the key properties of 1-decylpyrrole-2-carboxylic acid?
1-decylpyrrole-2-carboxylic acid has a molecular weight of 251.37 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decylpyrrole-2-carboxylic acid is sourced from PubChem (CID 79103270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).