[(2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] tetracosanoate

C65H116O6 — CID 131760612

About [(2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] tetracosanoate

[(2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] tetracosanoate (PubChem CID 131760612) has the molecular formula C65H116O6 and a molecular weight of 993.64 g/mol. Its IUPAC name is [(2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] tetracosanoate.

Molecular Properties

• Compound Name: [(2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] tetracosanoate
• PubChem CID: 131760612
• Molecular Formula: C65H116O6
• Molecular Weight: 993.64 g/mol
• Exact Mass: 992.88
• IUPAC Name: [(2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] tetracosanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C65H116O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-35-38-41-44-47-50-53-56-59-65(68)71-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-37-34-29-26-23-20-17-14-11-8-5-2/h17,20,26-27,29,36-37,40,46,49,62H,4-16,18-19,21-25,28,30-35,38-39,41-45,47-48,50-61H2,1-3H3/b20-17-,29-26-,36-27-,40-37-,49-46-/t62-/m0/s1
• InChIKey: JBWGIXXFDXHQDP-GDVBULIQSA-N
• XLogP: 20.77
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 56
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.64
LogP ≤ 5	20.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] tetracosanoate?

The IUPAC name of [(2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] tetracosanoate (CID 131760612) is [(2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] tetracosanoate.

What is the SMILES notation for [(2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] tetracosanoate?

The canonical SMILES for [(2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] tetracosanoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] tetracosanoate?

The InChIKey is JBWGIXXFDXHQDP-GDVBULIQSA-N. The full InChI is InChI=1S/C65H116O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-35-38-41-44-47-50-53-56-59-65(68)71-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-37-34-29-26-23-20-17-14-11-8-5-2/h17,20,26-27,29,36-37,40,46,49,62H,4-16,18-19,21-25,28,30-35,38-39,41-45,47-48,50-61H2,1-3H3/b20-17-,29-26-,36-27-,40-37-,49-46-/t62-/m0/s1.

What are the key properties of [(2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] tetracosanoate?

[(2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] tetracosanoate has a molecular weight of 993.64 g/mol, XLogP of 20.77, 56 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] tetracosanoate is sourced from PubChem (CID 131760612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).