[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-tetradecanoyloxypropyl] (7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoate

C45H72O6 — CID 138165573

About [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-tetradecanoyloxypropyl] (7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoate

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-tetradecanoyloxypropyl] (7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoate (PubChem CID 138165573) has the molecular formula C45H72O6 and a molecular weight of 709.07 g/mol. Its IUPAC name is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-tetradecanoyloxypropyl] (7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoate.

Molecular Properties

• Compound Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-tetradecanoyloxypropyl] (7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoate
• PubChem CID: 138165573
• Molecular Formula: C45H72O6
• Molecular Weight: 709.07 g/mol
• Exact Mass: 708.53
• IUPAC Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-tetradecanoyloxypropyl] (7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoate
• SMILES: CC/C=C\C=C/C=C\C=C/CCCCCC(=O)OCC(COC(=O)C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C45H72O6/c1-4-7-10-13-16-19-21-22-24-26-29-32-35-38-44(47)50-41-42(40-49-43(46)37-34-31-28-25-18-15-12-9-6-3)51-45(48)39-36-33-30-27-23-20-17-14-11-8-5-2/h7,9-10,12-13,16,18-19,21-22,24-25,31,34,42H,4-6,8,11,14-15,17,20,23,26-30,32-33,35-41H2,1-3H3/b10-7-,12-9-,16-13-,21-19-,24-22-,25-18-,34-31-
• InChIKey: GYMAQAFRRYRJMX-FZODESJISA-N
• XLogP: 12.52
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.07
LogP ≤ 5	12.52
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-tetradecanoyloxypropyl] (7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoate?

The IUPAC name of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-tetradecanoyloxypropyl] (7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoate (CID 138165573) is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-tetradecanoyloxypropyl] (7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoate.

What is the SMILES notation for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-tetradecanoyloxypropyl] (7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoate?

The canonical SMILES for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-tetradecanoyloxypropyl] (7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoate is CC/C=C\C=C/C=C\C=C/CCCCCC(=O)OCC(COC(=O)C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-tetradecanoyloxypropyl] (7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoate?

The InChIKey is GYMAQAFRRYRJMX-FZODESJISA-N. The full InChI is InChI=1S/C45H72O6/c1-4-7-10-13-16-19-21-22-24-26-29-32-35-38-44(47)50-41-42(40-49-43(46)37-34-31-28-25-18-15-12-9-6-3)51-45(48)39-36-33-30-27-23-20-17-14-11-8-5-2/h7,9-10,12-13,16,18-19,21-22,24-25,31,34,42H,4-6,8,11,14-15,17,20,23,26-30,32-33,35-41H2,1-3H3/b10-7-,12-9-,16-13-,21-19-,24-22-,25-18-,34-31-.

What are the key properties of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-tetradecanoyloxypropyl] (7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoate?

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-tetradecanoyloxypropyl] (7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoate has a molecular weight of 709.07 g/mol, XLogP of 12.52, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-tetradecanoyloxypropyl] (7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoate is sourced from PubChem (CID 138165573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).