[1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] (Z)-hexadec-7-enoate

C47H72O6 — CID 138266304

About [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] (Z)-hexadec-7-enoate

[1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] (Z)-hexadec-7-enoate (PubChem CID 138266304) has the molecular formula C47H72O6 and a molecular weight of 733.09 g/mol. Its IUPAC name is [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] (Z)-hexadec-7-enoate.

Molecular Properties

• Compound Name: [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] (Z)-hexadec-7-enoate
• PubChem CID: 138266304
• Molecular Formula: C47H72O6
• Molecular Weight: 733.09 g/mol
• Exact Mass: 732.53
• IUPAC Name: [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] (Z)-hexadec-7-enoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OCC(COC(=O)C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C47H72O6/c1-4-7-10-13-16-19-21-23-25-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-27-18-15-12-9-6-3)53-47(50)41-38-35-32-29-26-24-22-20-17-14-11-8-5-2/h7,9-10,12-13,16,18-19,21,23-28,31,33,36,44H,4-6,8,11,14-15,17,20,22,29-30,32,34-35,37-43H2,1-3H3/b10-7-,12-9-,16-13-,21-19-,25-23-,26-24-,27-18-,31-28-,36-33-
• InChIKey: SYNSXZFEFVEZRK-VGKCPIAWSA-N
• XLogP: 12.85
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.09
LogP ≤ 5	12.85
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 [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] (Z)-hexadec-7-enoate?

The IUPAC name of [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] (Z)-hexadec-7-enoate (CID 138266304) is [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] (Z)-hexadec-7-enoate.

What is the SMILES notation for [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] (Z)-hexadec-7-enoate?

The canonical SMILES for [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] (Z)-hexadec-7-enoate is CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OCC(COC(=O)C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCC/C=C\CCCCCCCC.

What is the InChIKey of [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] (Z)-hexadec-7-enoate?

The InChIKey is SYNSXZFEFVEZRK-VGKCPIAWSA-N. The full InChI is InChI=1S/C47H72O6/c1-4-7-10-13-16-19-21-23-25-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-27-18-15-12-9-6-3)53-47(50)41-38-35-32-29-26-24-22-20-17-14-11-8-5-2/h7,9-10,12-13,16,18-19,21,23-28,31,33,36,44H,4-6,8,11,14-15,17,20,22,29-30,32,34-35,37-43H2,1-3H3/b10-7-,12-9-,16-13-,21-19-,25-23-,26-24-,27-18-,31-28-,36-33-.

What are the key properties of [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] (Z)-hexadec-7-enoate?

[1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] (Z)-hexadec-7-enoate has a molecular weight of 733.09 g/mol, XLogP of 12.85, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] (Z)-hexadec-7-enoate is sourced from PubChem (CID 138266304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).