4-iodo-1-(7-methyloctyl)pyrrole-2-carboxylic acid

C14H22INO2 — CID 107817732

IUPAC4-iodo-1-(7-methyloctyl)pyrrole-2-carboxylic acid
SMILESCC(C)CCCCCCn1cc(I)cc1C(=O)O
InChIInChI=1S/C14H22INO2/c1-11(2)7-5-3-4-6-8-16-10-12(15)9-13(16)14(17)18/h9-11H,3-8H2,1-2H3,(H,17,18)
InChIKeyKACILYDZEDUETB-UHFFFAOYSA-N
MW363.24 g/mol
LogP4.40
Rot. Bonds8

About 4-iodo-1-(7-methyloctyl)pyrrole-2-carboxylic acid

4-iodo-1-(7-methyloctyl)pyrrole-2-carboxylic acid (PubChem CID 107817732) has the molecular formula C14H22INO2 and a molecular weight of 363.24 g/mol. Its IUPAC name is 4-iodo-1-(7-methyloctyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-iodo-1-(7-methyloctyl)pyrrole-2-carboxylic acid
PubChem CID107817732
Molecular FormulaC14H22INO2
Molecular Weight363.24 g/mol
Exact Mass363.07
IUPAC Name4-iodo-1-(7-methyloctyl)pyrrole-2-carboxylic acid
SMILESCC(C)CCCCCCn1cc(I)cc1C(=O)O
InChIInChI=1S/C14H22INO2/c1-11(2)7-5-3-4-6-8-16-10-12(15)9-13(16)14(17)18/h9-11H,3-8H2,1-2H3,(H,17,18)
InChIKeyKACILYDZEDUETB-UHFFFAOYSA-N
XLogP4.40
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-(7-methyloctyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-iodo-1-(7-methyloctyl)pyrrole-2-carboxylic acid (CID 107817732) is 4-iodo-1-(7-methyloctyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-iodo-1-(7-methyloctyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-iodo-1-(7-methyloctyl)pyrrole-2-carboxylic acid is CC(C)CCCCCCn1cc(I)cc1C(=O)O.
What is the InChIKey of 4-iodo-1-(7-methyloctyl)pyrrole-2-carboxylic acid?
The InChIKey is KACILYDZEDUETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22INO2/c1-11(2)7-5-3-4-6-8-16-10-12(15)9-13(16)14(17)18/h9-11H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 4-iodo-1-(7-methyloctyl)pyrrole-2-carboxylic acid?
4-iodo-1-(7-methyloctyl)pyrrole-2-carboxylic acid has a molecular weight of 363.24 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-(7-methyloctyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 107817732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).