[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate

C67H112O6 — CID 165276679

About [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate

[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate (PubChem CID 165276679) has the molecular formula C67H112O6 and a molecular weight of 1013.63 g/mol. Its IUPAC name is [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate.

Molecular Properties

• Compound Name: [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate
• PubChem CID: 165276679
• Molecular Formula: C67H112O6
• Molecular Weight: 1013.63 g/mol
• Exact Mass: 1012.85
• IUPAC Name: [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCC
• InChI: InChI=1S/C67H112O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-43-45-48-51-54-57-60-66(69)72-63-64(73-67(70)61-58-55-52-49-46-42-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-23-20-17-14-11-8-5-2/h7,10,12,15-16,19,21,24-26,28-29,31-32,34-35,37-38,64H,4-6,8-9,11,13-14,17-18,20,22-23,27,30,33,36,39-63H2,1-3H3/b10-7-,15-12-,19-16-,24-21-,26-25-,29-28-,32-31-,35-34-,38-37-
• InChIKey: PRWZKSMWJFIZJB-SNWLXQPWSA-N
• XLogP: 20.65
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 54
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.63
LogP ≤ 5	20.65
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'}

Frequently Asked Questions

What is the IUPAC name of [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate?

The IUPAC name of [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate (CID 165276679) is [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate.

What is the SMILES notation for [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate?

The canonical SMILES for [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCC.

What is the InChIKey of [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate?

The InChIKey is PRWZKSMWJFIZJB-SNWLXQPWSA-N. The full InChI is InChI=1S/C67H112O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-43-45-48-51-54-57-60-66(69)72-63-64(73-67(70)61-58-55-52-49-46-42-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-23-20-17-14-11-8-5-2/h7,10,12,15-16,19,21,24-26,28-29,31-32,34-35,37-38,64H,4-6,8-9,11,13-14,17-18,20,22-23,27,30,33,36,39-63H2,1-3H3/b10-7-,15-12-,19-16-,24-21-,26-25-,29-28-,32-31-,35-34-,38-37-.

What are the key properties of [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate?

[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate has a molecular weight of 1013.63 g/mol, XLogP of 20.65, 54 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate is sourced from PubChem (CID 165276679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).