[(2S)-1-hydroxy-3-octadeca-6,9,12,15-tetraenoyloxypropan-2-yl] octadec-9-enoate

C39H66O5 — CID 162822490

About [(2S)-1-hydroxy-3-octadeca-6,9,12,15-tetraenoyloxypropan-2-yl] octadec-9-enoate

[(2S)-1-hydroxy-3-octadeca-6,9,12,15-tetraenoyloxypropan-2-yl] octadec-9-enoate (PubChem CID 162822490) has the molecular formula C39H66O5 and a molecular weight of 614.95 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-octadeca-6,9,12,15-tetraenoyloxypropan-2-yl] octadec-9-enoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-octadeca-6,9,12,15-tetraenoyloxypropan-2-yl] octadec-9-enoate
• PubChem CID: 162822490
• Molecular Formula: C39H66O5
• Molecular Weight: 614.95 g/mol
• Exact Mass: 614.49
• IUPAC Name: [(2S)-1-hydroxy-3-octadeca-6,9,12,15-tetraenoyloxypropan-2-yl] octadec-9-enoate
• SMILES: CCC=CCC=CCC=CCC=CCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC=CCCCCCCCC
• InChI: InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23,25,37,40H,3-4,6,8-10,12,14-16,21-22,24,26-36H2,1-2H3/t37-/m0/s1
• InChIKey: XCLMBBCBHPZMPV-QNGWXLTQSA-N
• XLogP: 10.84
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 31
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.95
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	1
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 [(2S)-1-hydroxy-3-octadeca-6,9,12,15-tetraenoyloxypropan-2-yl] octadec-9-enoate?

The IUPAC name of [(2S)-1-hydroxy-3-octadeca-6,9,12,15-tetraenoyloxypropan-2-yl] octadec-9-enoate (CID 162822490) is [(2S)-1-hydroxy-3-octadeca-6,9,12,15-tetraenoyloxypropan-2-yl] octadec-9-enoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-octadeca-6,9,12,15-tetraenoyloxypropan-2-yl] octadec-9-enoate?

The canonical SMILES for [(2S)-1-hydroxy-3-octadeca-6,9,12,15-tetraenoyloxypropan-2-yl] octadec-9-enoate is CCC=CCC=CCC=CCC=CCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC=CCCCCCCCC.

What is the InChIKey of [(2S)-1-hydroxy-3-octadeca-6,9,12,15-tetraenoyloxypropan-2-yl] octadec-9-enoate?

The InChIKey is XCLMBBCBHPZMPV-QNGWXLTQSA-N. The full InChI is InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23,25,37,40H,3-4,6,8-10,12,14-16,21-22,24,26-36H2,1-2H3/t37-/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-octadeca-6,9,12,15-tetraenoyloxypropan-2-yl] octadec-9-enoate?

[(2S)-1-hydroxy-3-octadeca-6,9,12,15-tetraenoyloxypropan-2-yl] octadec-9-enoate has a molecular weight of 614.95 g/mol, XLogP of 10.84, 31 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-octadeca-6,9,12,15-tetraenoyloxypropan-2-yl] octadec-9-enoate is sourced from PubChem (CID 162822490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).