3,4,5-trihexyl-1H-pyrrol-2-ol

C22H41NO — CID 141227855

IUPAC3,4,5-trihexyl-1H-pyrrol-2-ol
SMILESCCCCCCc1[nH]c(O)c(CCCCCC)c1CCCCCC
InChIInChI=1S/C22H41NO/c1-4-7-10-13-16-19-20(17-14-11-8-5-2)22(24)23-21(19)18-15-12-9-6-3/h23-24H,4-18H2,1-3H3
InChIKeyLUVBWAGCLNPILU-UHFFFAOYSA-N
MW335.58 g/mol
LogP7.09
Rot. Bonds15

About 3,4,5-trihexyl-1H-pyrrol-2-ol

3,4,5-trihexyl-1H-pyrrol-2-ol (PubChem CID 141227855) has the molecular formula C22H41NO and a molecular weight of 335.58 g/mol. Its IUPAC name is 3,4,5-trihexyl-1H-pyrrol-2-ol.

Molecular Properties

Compound Name3,4,5-trihexyl-1H-pyrrol-2-ol
PubChem CID141227855
Molecular FormulaC22H41NO
Molecular Weight335.58 g/mol
Exact Mass335.32
IUPAC Name3,4,5-trihexyl-1H-pyrrol-2-ol
SMILESCCCCCCc1[nH]c(O)c(CCCCCC)c1CCCCCC
InChIInChI=1S/C22H41NO/c1-4-7-10-13-16-19-20(17-14-11-8-5-2)22(24)23-21(19)18-15-12-9-6-3/h23-24H,4-18H2,1-3H3
InChIKeyLUVBWAGCLNPILU-UHFFFAOYSA-N
XLogP7.09
TPSA36.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.58
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 3,4,5-trihexyl-1H-pyrrol-2-ol?
The IUPAC name of 3,4,5-trihexyl-1H-pyrrol-2-ol (CID 141227855) is 3,4,5-trihexyl-1H-pyrrol-2-ol.
What is the SMILES notation for 3,4,5-trihexyl-1H-pyrrol-2-ol?
The canonical SMILES for 3,4,5-trihexyl-1H-pyrrol-2-ol is CCCCCCc1[nH]c(O)c(CCCCCC)c1CCCCCC.
What is the InChIKey of 3,4,5-trihexyl-1H-pyrrol-2-ol?
The InChIKey is LUVBWAGCLNPILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO/c1-4-7-10-13-16-19-20(17-14-11-8-5-2)22(24)23-21(19)18-15-12-9-6-3/h23-24H,4-18H2,1-3H3.
What are the key properties of 3,4,5-trihexyl-1H-pyrrol-2-ol?
3,4,5-trihexyl-1H-pyrrol-2-ol has a molecular weight of 335.58 g/mol, XLogP of 7.09, 15 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihexyl-1H-pyrrol-2-ol is sourced from PubChem (CID 141227855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).