[2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] icosanoate

C52H88O6 — CID 138192168

About [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] icosanoate

[2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] icosanoate (PubChem CID 138192168) has the molecular formula C52H88O6 and a molecular weight of 809.27 g/mol. Its IUPAC name is [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] icosanoate.

Molecular Properties

• Compound Name: [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] icosanoate
• PubChem CID: 138192168
• Molecular Formula: C52H88O6
• Molecular Weight: 809.27 g/mol
• Exact Mass: 808.66
• IUPAC Name: [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] icosanoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OC(COC(=O)CCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H88O6/c1-4-7-10-13-16-19-22-24-25-26-27-29-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2/h8,11,14-15,17-18,20,23,28,31,34,37,49H,4-7,9-10,12-13,16,19,21-22,24-27,29-30,32-33,35-36,38-48H2,1-3H3/b11-8-,17-14-,18-15-,23-20-,31-28-,37-34-
• InChIKey: KCWCFCVWXHPWRV-QZXPJTRTSA-N
• XLogP: 15.47
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.27
LogP ≤ 5	15.47
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)-tridec-8-enoyl]oxypropyl] icosanoate?

The IUPAC name of [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] icosanoate (CID 138192168) is [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] icosanoate.

What is the SMILES notation for [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] icosanoate?

The canonical SMILES for [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] icosanoate is CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OC(COC(=O)CCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] icosanoate?

The InChIKey is KCWCFCVWXHPWRV-QZXPJTRTSA-N. The full InChI is InChI=1S/C52H88O6/c1-4-7-10-13-16-19-22-24-25-26-27-29-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2/h8,11,14-15,17-18,20,23,28,31,34,37,49H,4-7,9-10,12-13,16,19,21-22,24-27,29-30,32-33,35-36,38-48H2,1-3H3/b11-8-,17-14-,18-15-,23-20-,31-28-,37-34-.

What are the key properties of [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] icosanoate?

[2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] icosanoate has a molecular weight of 809.27 g/mol, XLogP of 15.47, 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)-tridec-8-enoyl]oxypropyl] icosanoate is sourced from PubChem (CID 138192168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).