[(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-octadecoxypropyl] (Z)-tetracos-15-enoate

C63H116O5 — CID 131763081

About [(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-octadecoxypropyl] (Z)-tetracos-15-enoate

[(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-octadecoxypropyl] (Z)-tetracos-15-enoate (PubChem CID 131763081) has the molecular formula C63H116O5 and a molecular weight of 953.62 g/mol. Its IUPAC name is [(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-octadecoxypropyl] (Z)-tetracos-15-enoate.

Molecular Properties

• Compound Name: [(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-octadecoxypropyl] (Z)-tetracos-15-enoate
• PubChem CID: 131763081
• Molecular Formula: C63H116O5
• Molecular Weight: 953.62 g/mol
• Exact Mass: 952.88
• IUPAC Name: [(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-octadecoxypropyl] (Z)-tetracos-15-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)OCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H116O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-36-39-42-45-48-51-54-57-63(65)68-60-61(66-58-55-52-49-46-43-40-37-29-26-23-20-17-14-11-8-5-2)59-67-62(64)56-53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3/h9,12,18,21,25,27-28,35,61H,4-8,10-11,13-17,19-20,22-24,26,29-34,36-60H2,1-3H3/b12-9-,21-18-,28-25-,35-27-/t61-/m1/s1
• InChIKey: MGIADBDESXZBTF-BVNIRHBSSA-N
• XLogP: 20.69
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 56
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.62
LogP ≤ 5	20.69
H-Bond Donors ≤ 5	0
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)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-octadecoxypropyl] (Z)-tetracos-15-enoate?

The IUPAC name of [(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-octadecoxypropyl] (Z)-tetracos-15-enoate (CID 131763081) is [(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-octadecoxypropyl] (Z)-tetracos-15-enoate.

What is the SMILES notation for [(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-octadecoxypropyl] (Z)-tetracos-15-enoate?

The canonical SMILES for [(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-octadecoxypropyl] (Z)-tetracos-15-enoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)OCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-octadecoxypropyl] (Z)-tetracos-15-enoate?

The InChIKey is MGIADBDESXZBTF-BVNIRHBSSA-N. The full InChI is InChI=1S/C63H116O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-36-39-42-45-48-51-54-57-63(65)68-60-61(66-58-55-52-49-46-43-40-37-29-26-23-20-17-14-11-8-5-2)59-67-62(64)56-53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3/h9,12,18,21,25,27-28,35,61H,4-8,10-11,13-17,19-20,22-24,26,29-34,36-60H2,1-3H3/b12-9-,21-18-,28-25-,35-27-/t61-/m1/s1.

What are the key properties of [(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-octadecoxypropyl] (Z)-tetracos-15-enoate?

[(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-octadecoxypropyl] (Z)-tetracos-15-enoate has a molecular weight of 953.62 g/mol, XLogP of 20.69, 56 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-octadecoxypropyl] (Z)-tetracos-15-enoate is sourced from PubChem (CID 131763081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).