1,4-dibutyl-3-methyl-2-octyl-2,3-dihydropyrrole

C21H41N — CID 123947569

IUPAC1,4-dibutyl-3-methyl-2-octyl-2,3-dihydropyrrole
SMILESCCCCCCCCC1C(C)C(CCCC)=CN1CCCC
InChIInChI=1S/C21H41N/c1-5-8-11-12-13-14-16-21-19(4)20(15-9-6-2)18-22(21)17-10-7-3/h18-19,21H,5-17H2,1-4H3
InChIKeyZCJBCRPXEKGCME-UHFFFAOYSA-N
MW307.57 g/mol
LogP6.93
Rot. Bonds13

About 1,4-dibutyl-3-methyl-2-octyl-2,3-dihydropyrrole

1,4-dibutyl-3-methyl-2-octyl-2,3-dihydropyrrole (PubChem CID 123947569) has the molecular formula C21H41N and a molecular weight of 307.57 g/mol. Its IUPAC name is 1,4-dibutyl-3-methyl-2-octyl-2,3-dihydropyrrole.

Molecular Properties

Compound Name1,4-dibutyl-3-methyl-2-octyl-2,3-dihydropyrrole
PubChem CID123947569
Molecular FormulaC21H41N
Molecular Weight307.57 g/mol
Exact Mass307.32
IUPAC Name1,4-dibutyl-3-methyl-2-octyl-2,3-dihydropyrrole
SMILESCCCCCCCCC1C(C)C(CCCC)=CN1CCCC
InChIInChI=1S/C21H41N/c1-5-8-11-12-13-14-16-21-19(4)20(15-9-6-2)18-22(21)17-10-7-3/h18-19,21H,5-17H2,1-4H3
InChIKeyZCJBCRPXEKGCME-UHFFFAOYSA-N
XLogP6.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.57
LogP ≤ 56.93
H-Bond Donors ≤ 50
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 1,4-dibutyl-3-methyl-2-octyl-2,3-dihydropyrrole?
The IUPAC name of 1,4-dibutyl-3-methyl-2-octyl-2,3-dihydropyrrole (CID 123947569) is 1,4-dibutyl-3-methyl-2-octyl-2,3-dihydropyrrole.
What is the SMILES notation for 1,4-dibutyl-3-methyl-2-octyl-2,3-dihydropyrrole?
The canonical SMILES for 1,4-dibutyl-3-methyl-2-octyl-2,3-dihydropyrrole is CCCCCCCCC1C(C)C(CCCC)=CN1CCCC.
What is the InChIKey of 1,4-dibutyl-3-methyl-2-octyl-2,3-dihydropyrrole?
The InChIKey is ZCJBCRPXEKGCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N/c1-5-8-11-12-13-14-16-21-19(4)20(15-9-6-2)18-22(21)17-10-7-3/h18-19,21H,5-17H2,1-4H3.
What are the key properties of 1,4-dibutyl-3-methyl-2-octyl-2,3-dihydropyrrole?
1,4-dibutyl-3-methyl-2-octyl-2,3-dihydropyrrole has a molecular weight of 307.57 g/mol, XLogP of 6.93, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibutyl-3-methyl-2-octyl-2,3-dihydropyrrole is sourced from PubChem (CID 123947569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).