[(2S)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate

C64H112O6 — CID 131754509

About [(2S)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate

[(2S)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate (PubChem CID 131754509) has the molecular formula C64H112O6 and a molecular weight of 977.59 g/mol. Its IUPAC name is [(2S)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate.

Molecular Properties

• Compound Name: [(2S)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate
• PubChem CID: 131754509
• Molecular Formula: C64H112O6
• Molecular Weight: 977.59 g/mol
• Exact Mass: 976.85
• IUPAC Name: [(2S)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C64H112O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-34-36-38-40-43-46-49-52-55-58-64(67)70-61(59-68-62(65)56-53-50-47-44-41-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-37-35-33-30-28-26-23-20-17-14-11-8-5-2/h17,20,25-28,33,35,39,42,48,51,61H,4-16,18-19,21-24,29-32,34,36-38,40-41,43-47,49-50,52-60H2,1-3H3/b20-17-,27-25-,28-26-,35-33-,42-39-,51-48-/t61-/m0/s1
• InChIKey: BMMOJBKBLCUZIT-MUWVUYTMSA-N
• XLogP: 20.16
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 54
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.59
LogP ≤ 5	20.16
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-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate?

The IUPAC name of [(2S)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate (CID 131754509) is [(2S)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate.

What is the SMILES notation for [(2S)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate?

The canonical SMILES for [(2S)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2S)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate?

The InChIKey is BMMOJBKBLCUZIT-MUWVUYTMSA-N. The full InChI is InChI=1S/C64H112O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-34-36-38-40-43-46-49-52-55-58-64(67)70-61(59-68-62(65)56-53-50-47-44-41-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-37-35-33-30-28-26-23-20-17-14-11-8-5-2/h17,20,25-28,33,35,39,42,48,51,61H,4-16,18-19,21-24,29-32,34,36-38,40-41,43-47,49-50,52-60H2,1-3H3/b20-17-,27-25-,28-26-,35-33-,42-39-,51-48-/t61-/m0/s1.

What are the key properties of [(2S)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate?

[(2S)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate has a molecular weight of 977.59 g/mol, XLogP of 20.16, 54 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate is sourced from PubChem (CID 131754509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).