[3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-pentacosanoyloxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate

C75H136O6 — CID 165310761

About [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-pentacosanoyloxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate

[3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-pentacosanoyloxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate (PubChem CID 165310761) has the molecular formula C75H136O6 and a molecular weight of 1133.91 g/mol. Its IUPAC name is [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-pentacosanoyloxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate.

Molecular Properties

• Compound Name: [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-pentacosanoyloxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate
• PubChem CID: 165310761
• Molecular Formula: C75H136O6
• Molecular Weight: 1133.91 g/mol
• Exact Mass: 1133.03
• IUPAC Name: [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-pentacosanoyloxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C75H136O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-40-41-44-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-46-43-33-30-27-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-45-42-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h21-22,24-25,30-31,33-34,38,40,72H,4-20,23,26-29,32,35-37,39,41-71H2,1-3H3/b24-21-,25-22-,33-30-,34-31-,40-38-
• InChIKey: VQFHWWQVDAVMAG-DDTJGGJXSA-N
• XLogP: 24.67
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 66
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1133.91
LogP ≤ 5	24.67
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 [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-pentacosanoyloxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate?

The IUPAC name of [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-pentacosanoyloxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate (CID 165310761) is [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-pentacosanoyloxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate.

What is the SMILES notation for [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-pentacosanoyloxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate?

The canonical SMILES for [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-pentacosanoyloxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate is CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-pentacosanoyloxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate?

The InChIKey is VQFHWWQVDAVMAG-DDTJGGJXSA-N. The full InChI is InChI=1S/C75H136O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-40-41-44-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-46-43-33-30-27-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-45-42-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h21-22,24-25,30-31,33-34,38,40,72H,4-20,23,26-29,32,35-37,39,41-71H2,1-3H3/b24-21-,25-22-,33-30-,34-31-,40-38-.

What are the key properties of [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-pentacosanoyloxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate?

[3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-pentacosanoyloxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate has a molecular weight of 1133.91 g/mol, XLogP of 24.67, 66 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-pentacosanoyloxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate is sourced from PubChem (CID 165310761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).