2-heptyl-5-hex-5-enyl-1-methylpyrrolidine

C18H35N — CID 597281

IUPAC2-heptyl-5-hex-5-enyl-1-methylpyrrolidine
SMILESC=CCCCCC1CCC(CCCCCCC)N1C
InChIInChI=1S/C18H35N/c1-4-6-8-10-12-14-18-16-15-17(19(18)3)13-11-9-7-5-2/h5,17-18H,2,4,6-16H2,1,3H3
InChIKeyFBJFHDJIJDMNNQ-UHFFFAOYSA-N
MW265.48 g/mol
LogP5.56
Rot. Bonds11

About 2-heptyl-5-hex-5-enyl-1-methylpyrrolidine

2-heptyl-5-hex-5-enyl-1-methylpyrrolidine (PubChem CID 597281) has the molecular formula C18H35N and a molecular weight of 265.48 g/mol. Its IUPAC name is 2-heptyl-5-hex-5-enyl-1-methylpyrrolidine.

Molecular Properties

Compound Name2-heptyl-5-hex-5-enyl-1-methylpyrrolidine
PubChem CID597281
Molecular FormulaC18H35N
Molecular Weight265.48 g/mol
Exact Mass265.28
IUPAC Name2-heptyl-5-hex-5-enyl-1-methylpyrrolidine
SMILESC=CCCCCC1CCC(CCCCCCC)N1C
InChIInChI=1S/C18H35N/c1-4-6-8-10-12-14-18-16-15-17(19(18)3)13-11-9-7-5-2/h5,17-18H,2,4,6-16H2,1,3H3
InChIKeyFBJFHDJIJDMNNQ-UHFFFAOYSA-N
XLogP5.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.48
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-1-methyl-5-tridec-12-enylpyrrolidine
CID 574591
bismuthane;oct-1-ene;sulfane
CID 174601016
dec-1-ene;dodec-1-ene;tetradec-1-ene
CID 159177706
1-decyl-2-hexylcyclopropane;dodec-1-ene;hexadecane
CID 91501691
non-1-ene
CID 141296734
hexane;octadec-1-ene
CID 175577514
octadeca-1,17-diene;tetradec-1-ene
CID 173070986
octadec-1-ene;tetradec-1-ene
CID 158470925
octadecane;octadec-1-ene
CID 162018238
2-heptyl-5-hex-5-enylpyrrolidine
CID 592536
1-ethenyl-2-octylcyclobutane;tetradec-1-ene
CID 173458281
oct-1-ene;hydrobromide
CID 88838560

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-5-hex-5-enyl-1-methylpyrrolidine?
The IUPAC name of 2-heptyl-5-hex-5-enyl-1-methylpyrrolidine (CID 597281) is 2-heptyl-5-hex-5-enyl-1-methylpyrrolidine.
What is the SMILES notation for 2-heptyl-5-hex-5-enyl-1-methylpyrrolidine?
The canonical SMILES for 2-heptyl-5-hex-5-enyl-1-methylpyrrolidine is C=CCCCCC1CCC(CCCCCCC)N1C.
What is the InChIKey of 2-heptyl-5-hex-5-enyl-1-methylpyrrolidine?
The InChIKey is FBJFHDJIJDMNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N/c1-4-6-8-10-12-14-18-16-15-17(19(18)3)13-11-9-7-5-2/h5,17-18H,2,4,6-16H2,1,3H3.
What are the key properties of 2-heptyl-5-hex-5-enyl-1-methylpyrrolidine?
2-heptyl-5-hex-5-enyl-1-methylpyrrolidine has a molecular weight of 265.48 g/mol, XLogP of 5.56, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-5-hex-5-enyl-1-methylpyrrolidine is sourced from PubChem (CID 597281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).