[(2S)-5-[2-hydroxyethyl(methyl)amino]-2-[(6Z,12Z)-octadeca-6,12-dienoyl]oxypentyl] (6Z,12Z)-octadeca-6,12-dienoate

C44H79NO5 — CID 164776892

About [(2S)-5-[2-hydroxyethyl(methyl)amino]-2-[(6Z,12Z)-octadeca-6,12-dienoyl]oxypentyl] (6Z,12Z)-octadeca-6,12-dienoate

[(2S)-5-[2-hydroxyethyl(methyl)amino]-2-[(6Z,12Z)-octadeca-6,12-dienoyl]oxypentyl] (6Z,12Z)-octadeca-6,12-dienoate (PubChem CID 164776892) has the molecular formula C44H79NO5 and a molecular weight of 702.12 g/mol. Its IUPAC name is [(2S)-5-[2-hydroxyethyl(methyl)amino]-2-[(6Z,12Z)-octadeca-6,12-dienoyl]oxypentyl] (6Z,12Z)-octadeca-6,12-dienoate.

Molecular Properties

• Compound Name: [(2S)-5-[2-hydroxyethyl(methyl)amino]-2-[(6Z,12Z)-octadeca-6,12-dienoyl]oxypentyl] (6Z,12Z)-octadeca-6,12-dienoate
• PubChem CID: 164776892
• Molecular Formula: C44H79NO5
• Molecular Weight: 702.12 g/mol
• Exact Mass: 701.60
• IUPAC Name: [(2S)-5-[2-hydroxyethyl(methyl)amino]-2-[(6Z,12Z)-octadeca-6,12-dienoyl]oxypentyl] (6Z,12Z)-octadeca-6,12-dienoate
• SMILES: CCCCC/C=C\CCCC/C=C\CCCCC(=O)OC[C@H](CCCN(C)CCO)OC(=O)CCCC/C=C\CCCC/C=C\CCCCC
• InChI: InChI=1S/C44H79NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-43(47)49-41-42(35-34-38-45(3)39-40-46)50-44(48)37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,24-27,42,46H,4-11,16-23,28-41H2,1-3H3/b14-12-,15-13-,26-24-,27-25-/t42-/m0/s1
• InChIKey: PFHQQLOKWQYMNJ-NWLCDAHESA-N
• XLogP: 11.77
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.12
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 [(2S)-5-[2-hydroxyethyl(methyl)amino]-2-[(6Z,12Z)-octadeca-6,12-dienoyl]oxypentyl] (6Z,12Z)-octadeca-6,12-dienoate?

The IUPAC name of [(2S)-5-[2-hydroxyethyl(methyl)amino]-2-[(6Z,12Z)-octadeca-6,12-dienoyl]oxypentyl] (6Z,12Z)-octadeca-6,12-dienoate (CID 164776892) is [(2S)-5-[2-hydroxyethyl(methyl)amino]-2-[(6Z,12Z)-octadeca-6,12-dienoyl]oxypentyl] (6Z,12Z)-octadeca-6,12-dienoate.

What is the SMILES notation for [(2S)-5-[2-hydroxyethyl(methyl)amino]-2-[(6Z,12Z)-octadeca-6,12-dienoyl]oxypentyl] (6Z,12Z)-octadeca-6,12-dienoate?

The canonical SMILES for [(2S)-5-[2-hydroxyethyl(methyl)amino]-2-[(6Z,12Z)-octadeca-6,12-dienoyl]oxypentyl] (6Z,12Z)-octadeca-6,12-dienoate is CCCCC/C=C\CCCC/C=C\CCCCC(=O)OC[C@H](CCCN(C)CCO)OC(=O)CCCC/C=C\CCCC/C=C\CCCCC.

What is the InChIKey of [(2S)-5-[2-hydroxyethyl(methyl)amino]-2-[(6Z,12Z)-octadeca-6,12-dienoyl]oxypentyl] (6Z,12Z)-octadeca-6,12-dienoate?

The InChIKey is PFHQQLOKWQYMNJ-NWLCDAHESA-N. The full InChI is InChI=1S/C44H79NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-43(47)49-41-42(35-34-38-45(3)39-40-46)50-44(48)37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,24-27,42,46H,4-11,16-23,28-41H2,1-3H3/b14-12-,15-13-,26-24-,27-25-/t42-/m0/s1.

What are the key properties of [(2S)-5-[2-hydroxyethyl(methyl)amino]-2-[(6Z,12Z)-octadeca-6,12-dienoyl]oxypentyl] (6Z,12Z)-octadeca-6,12-dienoate?

[(2S)-5-[2-hydroxyethyl(methyl)amino]-2-[(6Z,12Z)-octadeca-6,12-dienoyl]oxypentyl] (6Z,12Z)-octadeca-6,12-dienoate has a molecular weight of 702.12 g/mol, XLogP of 11.77, 37 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-5-[2-hydroxyethyl(methyl)amino]-2-[(6Z,12Z)-octadeca-6,12-dienoyl]oxypentyl] (6Z,12Z)-octadeca-6,12-dienoate is sourced from PubChem (CID 164776892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).