3-butyl-5-hexyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C17H33N — CID 597284

IUPAC3-butyl-5-hexyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCCCCCCC1CCC2CCC(CCCC)N12
InChIInChI=1S/C17H33N/c1-3-5-7-8-10-16-12-14-17-13-11-15(18(16)17)9-6-4-2/h15-17H,3-14H2,1-2H3
InChIKeyGVLDQCOKHBVFPA-UHFFFAOYSA-N
MW251.46 g/mol
LogP5.14
Rot. Bonds8

About 3-butyl-5-hexyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

3-butyl-5-hexyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 597284) has the molecular formula C17H33N and a molecular weight of 251.46 g/mol. Its IUPAC name is 3-butyl-5-hexyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

Compound Name3-butyl-5-hexyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
PubChem CID597284
Molecular FormulaC17H33N
Molecular Weight251.46 g/mol
Exact Mass251.26
IUPAC Name3-butyl-5-hexyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCCCCCCC1CCC2CCC(CCCC)N12
InChIInChI=1S/C17H33N/c1-3-5-7-8-10-16-12-14-17-13-11-15(18(16)17)9-6-4-2/h15-17H,3-14H2,1-2H3
InChIKeyGVLDQCOKHBVFPA-UHFFFAOYSA-N
XLogP5.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500251.46
LogP ≤ 55.14
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 3-butyl-5-hexyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The IUPAC name of 3-butyl-5-hexyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 597284) is 3-butyl-5-hexyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.
What is the SMILES notation for 3-butyl-5-hexyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The canonical SMILES for 3-butyl-5-hexyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is CCCCCCC1CCC2CCC(CCCC)N12.
What is the InChIKey of 3-butyl-5-hexyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The InChIKey is GVLDQCOKHBVFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N/c1-3-5-7-8-10-16-12-14-17-13-11-15(18(16)17)9-6-4-2/h15-17H,3-14H2,1-2H3.
What are the key properties of 3-butyl-5-hexyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
3-butyl-5-hexyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 251.46 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-hexyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 597284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).