2,3-bis[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate

C75H116O6 — CID 165253425

About 2,3-bis[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate

2,3-bis[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate (PubChem CID 165253425) has the molecular formula C75H116O6 and a molecular weight of 1113.75 g/mol. Its IUPAC name is 2,3-bis[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate.

Molecular Properties

• Compound Name: 2,3-bis[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate
• PubChem CID: 165253425
• Molecular Formula: C75H116O6
• Molecular Weight: 1113.75 g/mol
• Exact Mass: 1112.88
• IUPAC Name: 2,3-bis[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C75H116O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-35-36-37-38-39-40-41-42-45-47-50-53-56-59-62-65-68-74(77)80-71-72(81-75(78)69-66-63-60-57-54-51-48-44-30-27-24-21-18-15-12-9-6-3)70-79-73(76)67-64-61-58-55-52-49-46-43-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,32-33,35-36,38-39,41-42,47,50,56,59,72H,4-6,13-15,22-24,31,34,37,40,43-46,48-49,51-55,57-58,60-71H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,33-32-,36-35-,39-38-,42-41-,50-47-,59-56-
• InChIKey: MDCRGMRCGWUTQJ-IFHZHPINSA-N
• XLogP: 22.43
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 56
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1113.75
LogP ≤ 5	22.43
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 2,3-bis[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate?

The IUPAC name of 2,3-bis[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate (CID 165253425) is 2,3-bis[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate.

What is the SMILES notation for 2,3-bis[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate?

The canonical SMILES for 2,3-bis[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of 2,3-bis[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate?

The InChIKey is MDCRGMRCGWUTQJ-IFHZHPINSA-N. The full InChI is InChI=1S/C75H116O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-35-36-37-38-39-40-41-42-45-47-50-53-56-59-62-65-68-74(77)80-71-72(81-75(78)69-66-63-60-57-54-51-48-44-30-27-24-21-18-15-12-9-6-3)70-79-73(76)67-64-61-58-55-52-49-46-43-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,32-33,35-36,38-39,41-42,47,50,56,59,72H,4-6,13-15,22-24,31,34,37,40,43-46,48-49,51-55,57-58,60-71H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,33-32-,36-35-,39-38-,42-41-,50-47-,59-56-.

What are the key properties of 2,3-bis[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate?

2,3-bis[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate has a molecular weight of 1113.75 g/mol, XLogP of 22.43, 56 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate is sourced from PubChem (CID 165253425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).