3-[(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidin-1-yl]propane-1,2-diol

C43H79NO4 — CID 86699635

About 3-[(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidin-1-yl]propane-1,2-diol

3-[(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidin-1-yl]propane-1,2-diol (PubChem CID 86699635) has the molecular formula C43H79NO4 and a molecular weight of 674.11 g/mol. Its IUPAC name is 3-[(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidin-1-yl]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidin-1-yl]propane-1,2-diol
• PubChem CID: 86699635
• Molecular Formula: C43H79NO4
• Molecular Weight: 674.11 g/mol
• Exact Mass: 673.60
• IUPAC Name: 3-[(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidin-1-yl]propane-1,2-diol
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCO[C@@H]1CN(CC(O)CO)C[C@H]1OCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C43H79NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47-42-38-44(37-41(46)40-45)39-43(42)48-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,41-43,45-46H,3-10,15-16,21-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t41?,42-,43-/m1/s1
• InChIKey: DNPBLNKOGLNHOY-PZYNCWBWSA-N
• XLogP: 11.05
• TPSA: 62.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 35
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.11
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 3-[(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidin-1-yl]propane-1,2-diol?

The IUPAC name of 3-[(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidin-1-yl]propane-1,2-diol (CID 86699635) is 3-[(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidin-1-yl]propane-1,2-diol.

What is the SMILES notation for 3-[(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidin-1-yl]propane-1,2-diol?

The canonical SMILES for 3-[(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidin-1-yl]propane-1,2-diol is CCCCC/C=C\C/C=C\CCCCCCCCO[C@@H]1CN(CC(O)CO)C[C@H]1OCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of 3-[(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidin-1-yl]propane-1,2-diol?

The InChIKey is DNPBLNKOGLNHOY-PZYNCWBWSA-N. The full InChI is InChI=1S/C43H79NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47-42-38-44(37-41(46)40-45)39-43(42)48-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,41-43,45-46H,3-10,15-16,21-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t41?,42-,43-/m1/s1.

What are the key properties of 3-[(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidin-1-yl]propane-1,2-diol?

3-[(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidin-1-yl]propane-1,2-diol has a molecular weight of 674.11 g/mol, XLogP of 11.05, 35 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidin-1-yl]propane-1,2-diol is sourced from PubChem (CID 86699635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).