(3-nonadecanoyloxy-2-tricosanoyloxypropyl) (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate

C71H128O6 — CID 165259104

About (3-nonadecanoyloxy-2-tricosanoyloxypropyl) (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate

(3-nonadecanoyloxy-2-tricosanoyloxypropyl) (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate (PubChem CID 165259104) has the molecular formula C71H128O6 and a molecular weight of 1077.80 g/mol. Its IUPAC name is (3-nonadecanoyloxy-2-tricosanoyloxypropyl) (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate.

Molecular Properties

• Compound Name: (3-nonadecanoyloxy-2-tricosanoyloxypropyl) (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate
• PubChem CID: 165259104
• Molecular Formula: C71H128O6
• Molecular Weight: 1077.80 g/mol
• Exact Mass: 1076.97
• IUPAC Name: (3-nonadecanoyloxy-2-tricosanoyloxypropyl) (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C71H128O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-36-37-39-40-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-42-30-27-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-41-38-34-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,28,33,35,37,39,68H,4-6,8-9,11-15,17-18,20-24,26-27,29-32,34,36,38,40-67H2,1-3H3/b10-7-,19-16-,28-25-,35-33-,39-37-
• InChIKey: MZWRCNPHONCTQZ-GISXCAKTSA-N
• XLogP: 23.11
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 62
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1077.80
LogP ≤ 5	23.11
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-nonadecanoyloxy-2-tricosanoyloxypropyl) (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate?

The IUPAC name of (3-nonadecanoyloxy-2-tricosanoyloxypropyl) (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate (CID 165259104) is (3-nonadecanoyloxy-2-tricosanoyloxypropyl) (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate.

What is the SMILES notation for (3-nonadecanoyloxy-2-tricosanoyloxypropyl) (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate?

The canonical SMILES for (3-nonadecanoyloxy-2-tricosanoyloxypropyl) (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (3-nonadecanoyloxy-2-tricosanoyloxypropyl) (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate?

The InChIKey is MZWRCNPHONCTQZ-GISXCAKTSA-N. The full InChI is InChI=1S/C71H128O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-36-37-39-40-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-42-30-27-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-41-38-34-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,28,33,35,37,39,68H,4-6,8-9,11-15,17-18,20-24,26-27,29-32,34,36,38,40-67H2,1-3H3/b10-7-,19-16-,28-25-,35-33-,39-37-.

What are the key properties of (3-nonadecanoyloxy-2-tricosanoyloxypropyl) (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate?

(3-nonadecanoyloxy-2-tricosanoyloxypropyl) (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate has a molecular weight of 1077.80 g/mol, XLogP of 23.11, 62 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-nonadecanoyloxy-2-tricosanoyloxypropyl) (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate is sourced from PubChem (CID 165259104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).