[2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] henicosanoate

C56H98O6 — CID 138265060

About [2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] henicosanoate

[2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] henicosanoate (PubChem CID 138265060) has the molecular formula C56H98O6 and a molecular weight of 867.39 g/mol. Its IUPAC name is [2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] henicosanoate
• PubChem CID: 138265060
• Molecular Formula: C56H98O6
• Molecular Weight: 867.39 g/mol
• Exact Mass: 866.74
• IUPAC Name: [2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] henicosanoate
• SMILES: CC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C56H98O6/c1-4-7-10-13-16-19-22-24-26-27-28-30-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-25-23-20-17-14-11-8-5-2/h8,11,14-15,17-18,20,23,25,29,53H,4-7,9-10,12-13,16,19,21-22,24,26-28,30-52H2,1-3H3/b11-8-,17-14-,18-15-,23-20-,29-25-
• InChIKey: SUTHVWMHWACGPW-CXWIALLYSA-N
• XLogP: 17.26
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.39
LogP ≤ 5	17.26
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] henicosanoate?

The IUPAC name of [2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] henicosanoate (CID 138265060) is [2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] henicosanoate.

What is the SMILES notation for [2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] henicosanoate?

The canonical SMILES for [2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] henicosanoate is CC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] henicosanoate?

The InChIKey is SUTHVWMHWACGPW-CXWIALLYSA-N. The full InChI is InChI=1S/C56H98O6/c1-4-7-10-13-16-19-22-24-26-27-28-30-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-25-23-20-17-14-11-8-5-2/h8,11,14-15,17-18,20,23,25,29,53H,4-7,9-10,12-13,16,19,21-22,24,26-28,30-52H2,1-3H3/b11-8-,17-14-,18-15-,23-20-,29-25-.

What are the key properties of [2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] henicosanoate?

[2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] henicosanoate has a molecular weight of 867.39 g/mol, XLogP of 17.26, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] henicosanoate is sourced from PubChem (CID 138265060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).