ethane;2-[[(2Z,5E)-5-[(2E,4Z)-hepta-2,4,6-trienoxy]octa-2,5,7-trienoxy]methyl]pyrrolidine

C22H35NO2 — CID 143435369

About ethane;2-[[(2Z,5E)-5-[(2E,4Z)-hepta-2,4,6-trienoxy]octa-2,5,7-trienoxy]methyl]pyrrolidine

ethane;2-[[(2Z,5E)-5-[(2E,4Z)-hepta-2,4,6-trienoxy]octa-2,5,7-trienoxy]methyl]pyrrolidine (PubChem CID 143435369) has the molecular formula C22H35NO2 and a molecular weight of 345.53 g/mol. Its IUPAC name is ethane;2-[[(2Z,5E)-5-[(2E,4Z)-hepta-2,4,6-trienoxy]octa-2,5,7-trienoxy]methyl]pyrrolidine.

Molecular Properties

• Compound Name: ethane;2-[[(2Z,5E)-5-[(2E,4Z)-hepta-2,4,6-trienoxy]octa-2,5,7-trienoxy]methyl]pyrrolidine
• PubChem CID: 143435369
• Molecular Formula: C22H35NO2
• Molecular Weight: 345.53 g/mol
• Exact Mass: 345.27
• IUPAC Name: ethane;2-[[(2Z,5E)-5-[(2E,4Z)-hepta-2,4,6-trienoxy]octa-2,5,7-trienoxy]methyl]pyrrolidine
• SMILES: C=C/C=C\C=C\CO/C(=C/C=C)C/C=C\COCC1CCCN1.CC
• InChI: InChI=1S/C20H29NO2.C2H6/c1-3-5-6-7-9-17-23-20(12-4-2)14-8-10-16-22-18-19-13-11-15-21-19;1-2/h3-10,12,19,21H,1-2,11,13-18H2;1-2H3/b6-5-,9-7+,10-8-,20-12+
• InChIKey: MIOQJKPHUSMWDB-POSKAXIMSA-N
• XLogP: 5.11
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	345.53
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;2-[[(2Z,5E)-5-[(2E,4Z)-hepta-2,4,6-trienoxy]octa-2,5,7-trienoxy]methyl]pyrrolidine?

The IUPAC name of ethane;2-[[(2Z,5E)-5-[(2E,4Z)-hepta-2,4,6-trienoxy]octa-2,5,7-trienoxy]methyl]pyrrolidine (CID 143435369) is ethane;2-[[(2Z,5E)-5-[(2E,4Z)-hepta-2,4,6-trienoxy]octa-2,5,7-trienoxy]methyl]pyrrolidine.

What is the SMILES notation for ethane;2-[[(2Z,5E)-5-[(2E,4Z)-hepta-2,4,6-trienoxy]octa-2,5,7-trienoxy]methyl]pyrrolidine?

The canonical SMILES for ethane;2-[[(2Z,5E)-5-[(2E,4Z)-hepta-2,4,6-trienoxy]octa-2,5,7-trienoxy]methyl]pyrrolidine is C=C/C=C\C=C\CO/C(=C/C=C)C/C=C\COCC1CCCN1.CC.

What is the InChIKey of ethane;2-[[(2Z,5E)-5-[(2E,4Z)-hepta-2,4,6-trienoxy]octa-2,5,7-trienoxy]methyl]pyrrolidine?

The InChIKey is MIOQJKPHUSMWDB-POSKAXIMSA-N. The full InChI is InChI=1S/C20H29NO2.C2H6/c1-3-5-6-7-9-17-23-20(12-4-2)14-8-10-16-22-18-19-13-11-15-21-19;1-2/h3-10,12,19,21H,1-2,11,13-18H2;1-2H3/b6-5-,9-7+,10-8-,20-12+;.

What are the key properties of ethane;2-[[(2Z,5E)-5-[(2E,4Z)-hepta-2,4,6-trienoxy]octa-2,5,7-trienoxy]methyl]pyrrolidine?

ethane;2-[[(2Z,5E)-5-[(2E,4Z)-hepta-2,4,6-trienoxy]octa-2,5,7-trienoxy]methyl]pyrrolidine has a molecular weight of 345.53 g/mol, XLogP of 5.11, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[[(2Z,5E)-5-[(2E,4Z)-hepta-2,4,6-trienoxy]octa-2,5,7-trienoxy]methyl]pyrrolidine is sourced from PubChem (CID 143435369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).