[1-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] docosanoate

C63H108O6 — CID 138196630

About [1-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] docosanoate

[1-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] docosanoate (PubChem CID 138196630) has the molecular formula C63H108O6 and a molecular weight of 961.55 g/mol. Its IUPAC name is [1-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] docosanoate.

Molecular Properties

• Compound Name: [1-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] docosanoate
• PubChem CID: 138196630
• Molecular Formula: C63H108O6
• Molecular Weight: 961.55 g/mol
• Exact Mass: 960.81
• IUPAC Name: [1-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] docosanoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCCCCC/C=C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H108O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h9,12,15-16,18-19,21-22,24-25,37,40,43,46,60H,4-8,10-11,13-14,17,20,23,26-36,38-39,41-42,44-45,47-59H2,1-3H3/b12-9-,18-15-,19-16-,24-21-,25-22-,40-37-,46-43-
• InChIKey: KQYOBBRTCWRNSX-QQQIUFRGSA-N
• XLogP: 19.54
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 52
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.55
LogP ≤ 5	19.54
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 [1-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] docosanoate?

The IUPAC name of [1-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] docosanoate (CID 138196630) is [1-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] docosanoate.

What is the SMILES notation for [1-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] docosanoate?

The canonical SMILES for [1-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] docosanoate is CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCCCCC/C=C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] docosanoate?

The InChIKey is KQYOBBRTCWRNSX-QQQIUFRGSA-N. The full InChI is InChI=1S/C63H108O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h9,12,15-16,18-19,21-22,24-25,37,40,43,46,60H,4-8,10-11,13-14,17,20,23,26-36,38-39,41-42,44-45,47-59H2,1-3H3/b12-9-,18-15-,19-16-,24-21-,25-22-,40-37-,46-43-.

What are the key properties of [1-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] docosanoate?

[1-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] docosanoate has a molecular weight of 961.55 g/mol, XLogP of 19.54, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] docosanoate is sourced from PubChem (CID 138196630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).