5-[(E)-4-ethenyl-5-methyloct-2-en-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine

C18H32N2 — CID 89098721

IUPAC5-[(E)-4-ethenyl-5-methyloct-2-en-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
SMILESC=CC(/C(=C\C)C1CNC2NCCC2C1)C(C)CCC
InChIInChI=1S/C18H32N2/c1-5-8-13(4)16(6-2)17(7-3)15-11-14-9-10-19-18(14)20-12-15/h6-7,13-16,18-20H,2,5,8-12H2,1,3-4H3/b17-7-
InChIKeyUITDODGOGVHAAX-IDUWFGFVSA-N
MW276.47 g/mol
LogP3.72
Rot. Bonds6

About 5-[(E)-4-ethenyl-5-methyloct-2-en-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine

5-[(E)-4-ethenyl-5-methyloct-2-en-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine (PubChem CID 89098721) has the molecular formula C18H32N2 and a molecular weight of 276.47 g/mol. Its IUPAC name is 5-[(E)-4-ethenyl-5-methyloct-2-en-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-[(E)-4-ethenyl-5-methyloct-2-en-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
PubChem CID89098721
Molecular FormulaC18H32N2
Molecular Weight276.47 g/mol
Exact Mass276.26
IUPAC Name5-[(E)-4-ethenyl-5-methyloct-2-en-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
SMILESC=CC(/C(=C\C)C1CNC2NCCC2C1)C(C)CCC
InChIInChI=1S/C18H32N2/c1-5-8-13(4)16(6-2)17(7-3)15-11-14-9-10-19-18(14)20-12-15/h6-7,13-16,18-20H,2,5,8-12H2,1,3-4H3/b17-7-
InChIKeyUITDODGOGVHAAX-IDUWFGFVSA-N
XLogP3.72
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(E)-4-ethenyl-5-methyloct-2-en-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-4-ethenyl-5-methyloct-2-en-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-[(E)-4-ethenyl-5-methyloct-2-en-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine (CID 89098721) is 5-[(E)-4-ethenyl-5-methyloct-2-en-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-[(E)-4-ethenyl-5-methyloct-2-en-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-[(E)-4-ethenyl-5-methyloct-2-en-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine is C=CC(/C(=C\C)C1CNC2NCCC2C1)C(C)CCC.
What is the InChIKey of 5-[(E)-4-ethenyl-5-methyloct-2-en-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is UITDODGOGVHAAX-IDUWFGFVSA-N. The full InChI is InChI=1S/C18H32N2/c1-5-8-13(4)16(6-2)17(7-3)15-11-14-9-10-19-18(14)20-12-15/h6-7,13-16,18-20H,2,5,8-12H2,1,3-4H3/b17-7-.
What are the key properties of 5-[(E)-4-ethenyl-5-methyloct-2-en-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine?
5-[(E)-4-ethenyl-5-methyloct-2-en-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 276.47 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-4-ethenyl-5-methyloct-2-en-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 89098721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).