[3-hexadecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] nonadecanoate

C56H98O6 — CID 138174082

About [3-hexadecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] nonadecanoate

[3-hexadecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] nonadecanoate (PubChem CID 138174082) has the molecular formula C56H98O6 and a molecular weight of 867.39 g/mol. Its IUPAC name is [3-hexadecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] nonadecanoate.

Molecular Properties

• Compound Name: [3-hexadecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] nonadecanoate
• PubChem CID: 138174082
• Molecular Formula: C56H98O6
• Molecular Weight: 867.39 g/mol
• Exact Mass: 866.74
• IUPAC Name: [3-hexadecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] nonadecanoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C56H98O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-28-26-23-20-17-14-11-8-5-2/h8,11,14,17,20,23,26,28,32,35,53H,4-7,9-10,12-13,15-16,18-19,21-22,24-25,27,29-31,33-34,36-52H2,1-3H3/b11-8-,17-14-,23-20-,28-26-,35-32-
• InChIKey: HYVYOUPZCHEOFT-VBTIYJLXSA-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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-hexadecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] nonadecanoate?

The IUPAC name of [3-hexadecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] nonadecanoate (CID 138174082) is [3-hexadecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] nonadecanoate.

What is the SMILES notation for [3-hexadecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] nonadecanoate?

The canonical SMILES for [3-hexadecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] nonadecanoate is CC/C=C\C=C/C=C\C=C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-hexadecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] nonadecanoate?

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

What are the key properties of [3-hexadecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] nonadecanoate?

[3-hexadecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] nonadecanoate 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 [3-hexadecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] nonadecanoate is sourced from PubChem (CID 138174082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).