[2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-icos-11-enoate

C53H88O6 — CID 138204299

About [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-icos-11-enoate

[2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-icos-11-enoate (PubChem CID 138204299) has the molecular formula C53H88O6 and a molecular weight of 821.28 g/mol. Its IUPAC name is [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-icos-11-enoate.

Molecular Properties

• Compound Name: [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-icos-11-enoate
• PubChem CID: 138204299
• Molecular Formula: C53H88O6
• Molecular Weight: 821.28 g/mol
• Exact Mass: 820.66
• IUPAC Name: [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-icos-11-enoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C53H88O6/c1-4-7-10-13-16-19-22-24-25-26-27-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-28-23-20-17-14-11-8-5-2/h8,11,14-15,17-18,20,23-25,28,32,35,38,50H,4-7,9-10,12-13,16,19,21-22,26-27,29-31,33-34,36-37,39-49H2,1-3H3/b11-8-,17-14-,18-15-,23-20-,25-24-,32-28-,38-35-
• InChIKey: LOTILFXUYJRYMR-AIMKBVLBSA-N
• XLogP: 15.64
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.28
LogP ≤ 5	15.64
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-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-icos-11-enoate?

The IUPAC name of [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-icos-11-enoate (CID 138204299) is [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-icos-11-enoate.

What is the SMILES notation for [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-icos-11-enoate?

The canonical SMILES for [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-icos-11-enoate is CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-icos-11-enoate?

The InChIKey is LOTILFXUYJRYMR-AIMKBVLBSA-N. The full InChI is InChI=1S/C53H88O6/c1-4-7-10-13-16-19-22-24-25-26-27-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-28-23-20-17-14-11-8-5-2/h8,11,14-15,17-18,20,23-25,28,32,35,38,50H,4-7,9-10,12-13,16,19,21-22,26-27,29-31,33-34,36-37,39-49H2,1-3H3/b11-8-,17-14-,18-15-,23-20-,25-24-,32-28-,38-35-.

What are the key properties of [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-icos-11-enoate?

[2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-icos-11-enoate has a molecular weight of 821.28 g/mol, XLogP of 15.64, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-icos-11-enoate is sourced from PubChem (CID 138204299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).