[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-pentadec-9-enoate

C43H72O6 — CID 138163942

About [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-pentadec-9-enoate

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-pentadec-9-enoate (PubChem CID 138163942) has the molecular formula C43H72O6 and a molecular weight of 685.04 g/mol. Its IUPAC name is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-pentadec-9-enoate.

Molecular Properties

• Compound Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-pentadec-9-enoate
• PubChem CID: 138163942
• Molecular Formula: C43H72O6
• Molecular Weight: 685.04 g/mol
• Exact Mass: 684.53
• IUPAC Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-pentadec-9-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCC)OC(=O)CCCCCC/C=C\CCCC
• InChI: InChI=1S/C43H72O6/c1-4-7-10-13-16-19-21-22-25-27-30-33-36-42(45)48-39-40(38-47-41(44)35-32-29-26-23-18-15-12-9-6-3)49-43(46)37-34-31-28-24-20-17-14-11-8-5-2/h9,12,14,16-19,23,29,32,40H,4-8,10-11,13,15,20-22,24-28,30-31,33-39H2,1-3H3/b12-9-,17-14-,19-16-,23-18-,32-29-
• InChIKey: GTGVPTHKRWZCIH-CKTLMWCMSA-N
• XLogP: 12.19
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.04
LogP ≤ 5	12.19
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-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-pentadec-9-enoate?

The IUPAC name of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-pentadec-9-enoate (CID 138163942) is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-pentadec-9-enoate.

What is the SMILES notation for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-pentadec-9-enoate?

The canonical SMILES for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-pentadec-9-enoate is CC/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCC)OC(=O)CCCCCC/C=C\CCCC.

What is the InChIKey of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-pentadec-9-enoate?

The InChIKey is GTGVPTHKRWZCIH-CKTLMWCMSA-N. The full InChI is InChI=1S/C43H72O6/c1-4-7-10-13-16-19-21-22-25-27-30-33-36-42(45)48-39-40(38-47-41(44)35-32-29-26-23-18-15-12-9-6-3)49-43(46)37-34-31-28-24-20-17-14-11-8-5-2/h9,12,14,16-19,23,29,32,40H,4-8,10-11,13,15,20-22,24-28,30-31,33-39H2,1-3H3/b12-9-,17-14-,19-16-,23-18-,32-29-.

What are the key properties of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-pentadec-9-enoate?

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-pentadec-9-enoate has a molecular weight of 685.04 g/mol, XLogP of 12.19, 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-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-pentadec-9-enoate is sourced from PubChem (CID 138163942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).