[(2S)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

C53H92O6 — CID 131759420

About [(2S)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

[(2S)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (PubChem CID 131759420) has the molecular formula C53H92O6 and a molecular weight of 825.31 g/mol. Its IUPAC name is [(2S)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.

Molecular Properties

• Compound Name: [(2S)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
• PubChem CID: 131759420
• Molecular Formula: C53H92O6
• Molecular Weight: 825.31 g/mol
• Exact Mass: 824.69
• IUPAC Name: [(2S)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C53H92O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h16,19-21,23-26,31,34,50H,4-15,17-18,22,27-30,32-33,35-49H2,1-3H3/b19-16-,23-20-,24-21-,26-25-,34-31-/t50-/m0/s1
• InChIKey: CWAFIVPCBLPYIH-DLARYPMJSA-N
• XLogP: 16.09
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.31
LogP ≤ 5	16.09
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)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

The IUPAC name of [(2S)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (CID 131759420) is [(2S)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.

What is the SMILES notation for [(2S)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

The canonical SMILES for [(2S)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC.

What is the InChIKey of [(2S)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

The InChIKey is CWAFIVPCBLPYIH-DLARYPMJSA-N. The full InChI is InChI=1S/C53H92O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h16,19-21,23-26,31,34,50H,4-15,17-18,22,27-30,32-33,35-49H2,1-3H3/b19-16-,23-20-,24-21-,26-25-,34-31-/t50-/m0/s1.

What are the key properties of [(2S)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

[(2S)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate has a molecular weight of 825.31 g/mol, XLogP of 16.09, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is sourced from PubChem (CID 131759420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).