1-(4-butyl-4-methylnonyl)-3-methylpyrrolidin-2-one

C19H37NO — CID 167256372

IUPAC1-(4-butyl-4-methylnonyl)-3-methylpyrrolidin-2-one
SMILESCCCCCC(C)(CCCC)CCCN1CCC(C)C1=O
InChIInChI=1S/C19H37NO/c1-5-7-9-13-19(4,12-8-6-2)14-10-15-20-16-11-17(3)18(20)21/h17H,5-16H2,1-4H3
InChIKeyUFFNQJYMMDOFGC-UHFFFAOYSA-N
MW295.51 g/mol
LogP5.41
Rot. Bonds11

About 1-(4-butyl-4-methylnonyl)-3-methylpyrrolidin-2-one

1-(4-butyl-4-methylnonyl)-3-methylpyrrolidin-2-one (PubChem CID 167256372) has the molecular formula C19H37NO and a molecular weight of 295.51 g/mol. Its IUPAC name is 1-(4-butyl-4-methylnonyl)-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-butyl-4-methylnonyl)-3-methylpyrrolidin-2-one
PubChem CID167256372
Molecular FormulaC19H37NO
Molecular Weight295.51 g/mol
Exact Mass295.29
IUPAC Name1-(4-butyl-4-methylnonyl)-3-methylpyrrolidin-2-one
SMILESCCCCCC(C)(CCCC)CCCN1CCC(C)C1=O
InChIInChI=1S/C19H37NO/c1-5-7-9-13-19(4,12-8-6-2)14-10-15-20-16-11-17(3)18(20)21/h17H,5-16H2,1-4H3
InChIKeyUFFNQJYMMDOFGC-UHFFFAOYSA-N
XLogP5.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.51
LogP ≤ 55.41
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-butyl-4-methylnonyl)-3-methylpyrrolidin-2-one?
The IUPAC name of 1-(4-butyl-4-methylnonyl)-3-methylpyrrolidin-2-one (CID 167256372) is 1-(4-butyl-4-methylnonyl)-3-methylpyrrolidin-2-one.
What is the SMILES notation for 1-(4-butyl-4-methylnonyl)-3-methylpyrrolidin-2-one?
The canonical SMILES for 1-(4-butyl-4-methylnonyl)-3-methylpyrrolidin-2-one is CCCCCC(C)(CCCC)CCCN1CCC(C)C1=O.
What is the InChIKey of 1-(4-butyl-4-methylnonyl)-3-methylpyrrolidin-2-one?
The InChIKey is UFFNQJYMMDOFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO/c1-5-7-9-13-19(4,12-8-6-2)14-10-15-20-16-11-17(3)18(20)21/h17H,5-16H2,1-4H3.
What are the key properties of 1-(4-butyl-4-methylnonyl)-3-methylpyrrolidin-2-one?
1-(4-butyl-4-methylnonyl)-3-methylpyrrolidin-2-one has a molecular weight of 295.51 g/mol, XLogP of 5.41, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butyl-4-methylnonyl)-3-methylpyrrolidin-2-one is sourced from PubChem (CID 167256372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).