[1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] tetradecanoate

C43H74O6 — CID 138139595

About [1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] tetradecanoate

[1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] tetradecanoate (PubChem CID 138139595) has the molecular formula C43H74O6 and a molecular weight of 687.06 g/mol. Its IUPAC name is [1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] tetradecanoate.

Molecular Properties

• Compound Name: [1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] tetradecanoate
• PubChem CID: 138139595
• Molecular Formula: C43H74O6
• Molecular Weight: 687.06 g/mol
• Exact Mass: 686.55
• IUPAC Name: [1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] tetradecanoate
• SMILES: CC/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCCC/C=C\C=C/CCCC)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C43H74O6/c1-4-7-10-13-16-19-21-24-27-30-33-36-42(45)48-39-40(38-47-41(44)35-32-29-26-23-18-15-12-9-6-3)49-43(46)37-34-31-28-25-22-20-17-14-11-8-5-2/h9,12-13,16,18-19,21,23,40H,4-8,10-11,14-15,17,20,22,24-39H2,1-3H3/b12-9-,16-13-,21-19-,23-18-
• InChIKey: CVWZHJVZXWNVFW-KVJKEIGLSA-N
• XLogP: 12.41
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 35
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.06
LogP ≤ 5	12.41
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-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] tetradecanoate?

The IUPAC name of [1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] tetradecanoate (CID 138139595) is [1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] tetradecanoate.

What is the SMILES notation for [1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] tetradecanoate?

The canonical SMILES for [1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] tetradecanoate is CC/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCCC/C=C\C=C/CCCC)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] tetradecanoate?

The InChIKey is CVWZHJVZXWNVFW-KVJKEIGLSA-N. The full InChI is InChI=1S/C43H74O6/c1-4-7-10-13-16-19-21-24-27-30-33-36-42(45)48-39-40(38-47-41(44)35-32-29-26-23-18-15-12-9-6-3)49-43(46)37-34-31-28-25-22-20-17-14-11-8-5-2/h9,12-13,16,18-19,21,23,40H,4-8,10-11,14-15,17,20,22,24-39H2,1-3H3/b12-9-,16-13-,21-19-,23-18-.

What are the key properties of [1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] tetradecanoate?

[1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] tetradecanoate has a molecular weight of 687.06 g/mol, XLogP of 12.41, 35 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] tetradecanoate is sourced from PubChem (CID 138139595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).