4-hexyl-3,3-dimethyl-1-pentan-2-ylpyrrolidine

C17H35N — CID 91396905

IUPAC4-hexyl-3,3-dimethyl-1-pentan-2-ylpyrrolidine
SMILESCCCCCCC1CN(C(C)CCC)CC1(C)C
InChIInChI=1S/C17H35N/c1-6-8-9-10-12-16-13-18(14-17(16,4)5)15(3)11-7-2/h15-16H,6-14H2,1-5H3
InChIKeyFERLDWFYJLQCIQ-UHFFFAOYSA-N
MW253.47 g/mol
LogP5.10
Rot. Bonds8

About 4-hexyl-3,3-dimethyl-1-pentan-2-ylpyrrolidine

4-hexyl-3,3-dimethyl-1-pentan-2-ylpyrrolidine (PubChem CID 91396905) has the molecular formula C17H35N and a molecular weight of 253.47 g/mol. Its IUPAC name is 4-hexyl-3,3-dimethyl-1-pentan-2-ylpyrrolidine.

Molecular Properties

Compound Name4-hexyl-3,3-dimethyl-1-pentan-2-ylpyrrolidine
PubChem CID91396905
Molecular FormulaC17H35N
Molecular Weight253.47 g/mol
Exact Mass253.28
IUPAC Name4-hexyl-3,3-dimethyl-1-pentan-2-ylpyrrolidine
SMILESCCCCCCC1CN(C(C)CCC)CC1(C)C
InChIInChI=1S/C17H35N/c1-6-8-9-10-12-16-13-18(14-17(16,4)5)15(3)11-7-2/h15-16H,6-14H2,1-5H3
InChIKeyFERLDWFYJLQCIQ-UHFFFAOYSA-N
XLogP5.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500253.47
LogP ≤ 55.10
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 4-hexyl-3,3-dimethyl-1-pentan-2-ylpyrrolidine?
The IUPAC name of 4-hexyl-3,3-dimethyl-1-pentan-2-ylpyrrolidine (CID 91396905) is 4-hexyl-3,3-dimethyl-1-pentan-2-ylpyrrolidine.
What is the SMILES notation for 4-hexyl-3,3-dimethyl-1-pentan-2-ylpyrrolidine?
The canonical SMILES for 4-hexyl-3,3-dimethyl-1-pentan-2-ylpyrrolidine is CCCCCCC1CN(C(C)CCC)CC1(C)C.
What is the InChIKey of 4-hexyl-3,3-dimethyl-1-pentan-2-ylpyrrolidine?
The InChIKey is FERLDWFYJLQCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N/c1-6-8-9-10-12-16-13-18(14-17(16,4)5)15(3)11-7-2/h15-16H,6-14H2,1-5H3.
What are the key properties of 4-hexyl-3,3-dimethyl-1-pentan-2-ylpyrrolidine?
4-hexyl-3,3-dimethyl-1-pentan-2-ylpyrrolidine has a molecular weight of 253.47 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-3,3-dimethyl-1-pentan-2-ylpyrrolidine is sourced from PubChem (CID 91396905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).