2,3-di(nonadecanoyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

C63H112O6 — CID 138313735

About 2,3-di(nonadecanoyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

2,3-di(nonadecanoyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (PubChem CID 138313735) has the molecular formula C63H112O6 and a molecular weight of 965.58 g/mol. Its IUPAC name is 2,3-di(nonadecanoyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

• Compound Name: 2,3-di(nonadecanoyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• PubChem CID: 138313735
• Molecular Formula: C63H112O6
• Molecular Weight: 965.58 g/mol
• Exact Mass: 964.85
• IUPAC Name: 2,3-di(nonadecanoyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H112O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-35-30-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-34-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,28,32-33,38,41,60H,4-6,8-9,11-15,17-18,20-24,26-27,29-31,34-37,39-40,42-59H2,1-3H3/b10-7-,19-16-,28-25-,33-32-,41-38-
• InChIKey: ZJYDKTAUCWVEID-VAVXTHDNSA-N
• XLogP: 19.99
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 54
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.58
LogP ≤ 5	19.99
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-di(nonadecanoyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The IUPAC name of 2,3-di(nonadecanoyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (CID 138313735) is 2,3-di(nonadecanoyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

What is the SMILES notation for 2,3-di(nonadecanoyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The canonical SMILES for 2,3-di(nonadecanoyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2,3-di(nonadecanoyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The InChIKey is ZJYDKTAUCWVEID-VAVXTHDNSA-N. The full InChI is InChI=1S/C63H112O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-35-30-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-34-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,28,32-33,38,41,60H,4-6,8-9,11-15,17-18,20-24,26-27,29-31,34-37,39-40,42-59H2,1-3H3/b10-7-,19-16-,28-25-,33-32-,41-38-.

What are the key properties of 2,3-di(nonadecanoyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

2,3-di(nonadecanoyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate has a molecular weight of 965.58 g/mol, XLogP of 19.99, 54 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-di(nonadecanoyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 138313735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).