(3R,4R)-1-(3-methoxypropyl)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine

C44H81NO3 — CID 134227574

About (3R,4R)-1-(3-methoxypropyl)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine

(3R,4R)-1-(3-methoxypropyl)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine (PubChem CID 134227574) has the molecular formula C44H81NO3 and a molecular weight of 672.14 g/mol. Its IUPAC name is (3R,4R)-1-(3-methoxypropyl)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine.

Molecular Properties

• Compound Name: (3R,4R)-1-(3-methoxypropyl)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine
• PubChem CID: 134227574
• Molecular Formula: C44H81NO3
• Molecular Weight: 672.14 g/mol
• Exact Mass: 671.62
• IUPAC Name: (3R,4R)-1-(3-methoxypropyl)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCO[C@@H]1CN(CCCOC)C[C@H]1OCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C44H81NO3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-47-43-41-45(37-36-38-46-3)42-44(43)48-40-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,43-44H,4-11,16-17,22-42H2,1-3H3/b14-12-,15-13-,20-18-,21-19-/t43-,44-/m1/s1
• InChIKey: IAVTYBNTTPLBDO-PMJOZSTPSA-N
• XLogP: 12.74
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 36
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.14
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(3-methoxypropyl)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine?

The IUPAC name of (3R,4R)-1-(3-methoxypropyl)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine (CID 134227574) is (3R,4R)-1-(3-methoxypropyl)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine.

What is the SMILES notation for (3R,4R)-1-(3-methoxypropyl)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine?

The canonical SMILES for (3R,4R)-1-(3-methoxypropyl)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine is CCCCC/C=C\C/C=C\CCCCCCCCO[C@@H]1CN(CCCOC)C[C@H]1OCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of (3R,4R)-1-(3-methoxypropyl)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine?

The InChIKey is IAVTYBNTTPLBDO-PMJOZSTPSA-N. The full InChI is InChI=1S/C44H81NO3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-47-43-41-45(37-36-38-46-3)42-44(43)48-40-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,43-44H,4-11,16-17,22-42H2,1-3H3/b14-12-,15-13-,20-18-,21-19-/t43-,44-/m1/s1.

What are the key properties of (3R,4R)-1-(3-methoxypropyl)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine?

(3R,4R)-1-(3-methoxypropyl)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine has a molecular weight of 672.14 g/mol, XLogP of 12.74, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-(3-methoxypropyl)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine is sourced from PubChem (CID 134227574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).