2,5-dimethyl-1-octylpyrrole-3-carboxylic acid

C15H25NO2 — CID 115566466

IUPAC2,5-dimethyl-1-octylpyrrole-3-carboxylic acid
SMILESCCCCCCCCn1c(C)cc(C(=O)O)c1C
InChIInChI=1S/C15H25NO2/c1-4-5-6-7-8-9-10-16-12(2)11-14(13(16)3)15(17)18/h11H,4-10H2,1-3H3,(H,17,18)
InChIKeyVURVZRSJMWVKEJ-UHFFFAOYSA-N
MW251.37 g/mol
LogP4.16
Rot. Bonds8

About 2,5-dimethyl-1-octylpyrrole-3-carboxylic acid

2,5-dimethyl-1-octylpyrrole-3-carboxylic acid (PubChem CID 115566466) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 2,5-dimethyl-1-octylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-1-octylpyrrole-3-carboxylic acid
PubChem CID115566466
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name2,5-dimethyl-1-octylpyrrole-3-carboxylic acid
SMILESCCCCCCCCn1c(C)cc(C(=O)O)c1C
InChIInChI=1S/C15H25NO2/c1-4-5-6-7-8-9-10-16-12(2)11-14(13(16)3)15(17)18/h11H,4-10H2,1-3H3,(H,17,18)
InChIKeyVURVZRSJMWVKEJ-UHFFFAOYSA-N
XLogP4.16
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 54.16
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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Related Compounds

2,5-dimethyl-1-(3-propoxypropyl)pyrrole-3-carboxylic acid
CID 82950457
1-[3-(dimethylamino)propyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 16782672
1-[2-(diethylamino)ethyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 16782594
2,5-dimethyl-1-[3-(2-methylpropoxy)propyl]pyrrole-3-carboxylic acid
CID 114097652
2,5-dimethyl-1-(3-methylbut-2-enyl)pyrrole-3-carboxylic acid
CID 106179765
1-(2-ethoxy-2-methylpropyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 114940692
2-methyl-1-pentylpyrrole-3-carboxylic acid
CID 84618035
1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 29037309
2,5-dimethyl-1-(2,3,3-trimethylbutyl)pyrrole-3-carboxylic acid
CID 83142960
2-[6-(2-carboxybenzoyl)-9-hexylcarbazole-3-carbonyl]benzoic acid
CID 135031024
2,5-dimethyl-1-[2-(oxan-2-yl)ethyl]pyrrole-3-carboxylic acid
CID 114135752
(1-butyl-2,5-dimethylpyrrol-3-yl)methanol
CID 99715134

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-octylpyrrole-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-1-octylpyrrole-3-carboxylic acid (CID 115566466) is 2,5-dimethyl-1-octylpyrrole-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-1-octylpyrrole-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-1-octylpyrrole-3-carboxylic acid is CCCCCCCCn1c(C)cc(C(=O)O)c1C.
What is the InChIKey of 2,5-dimethyl-1-octylpyrrole-3-carboxylic acid?
The InChIKey is VURVZRSJMWVKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-4-5-6-7-8-9-10-16-12(2)11-14(13(16)3)15(17)18/h11H,4-10H2,1-3H3,(H,17,18).
What are the key properties of 2,5-dimethyl-1-octylpyrrole-3-carboxylic acid?
2,5-dimethyl-1-octylpyrrole-3-carboxylic acid has a molecular weight of 251.37 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-octylpyrrole-3-carboxylic acid is sourced from PubChem (CID 115566466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).