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

C65H116O6 — CID 131755308

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

[(2S)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate (PubChem CID 131755308) has the molecular formula C65H116O6 and a molecular weight of 993.64 g/mol. Its IUPAC name is [(2S)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate.

Molecular Properties

• Compound Name: [(2S)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate
• PubChem CID: 131755308
• Molecular Formula: C65H116O6
• Molecular Weight: 993.64 g/mol
• Exact Mass: 992.88
• IUPAC Name: [(2S)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C65H116O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-34-36-38-41-44-47-50-53-56-59-65(68)71-62(60-69-63(66)57-54-51-48-45-42-39-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-37-35-33-30-28-26-23-20-17-14-11-8-5-2/h17,20,25-28,33,35,40,43,62H,4-16,18-19,21-24,29-32,34,36-39,41-42,44-61H2,1-3H3/b20-17-,27-25-,28-26-,35-33-,43-40-/t62-/m0/s1
• InChIKey: IBQSOLNNRDCDTB-INBGXATBSA-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-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate?

The IUPAC name of [(2S)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate (CID 131755308) is [(2S)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate.

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

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

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

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

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

[(2S)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate 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-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate is sourced from PubChem (CID 131755308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).