[2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] nonadecanoate

C51H88O6 — CID 138154874

About [2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] nonadecanoate

[2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] nonadecanoate (PubChem CID 138154874) has the molecular formula C51H88O6 and a molecular weight of 797.26 g/mol. Its IUPAC name is [2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] nonadecanoate.

Molecular Properties

• Compound Name: [2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] nonadecanoate
• PubChem CID: 138154874
• Molecular Formula: C51H88O6
• Molecular Weight: 797.26 g/mol
• Exact Mass: 796.66
• IUPAC Name: [2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] nonadecanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCC/C=C\C=C/CCCC)COC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C51H88O6/c1-4-7-10-13-16-19-22-24-25-26-27-30-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-29-23-20-17-14-11-8-5-2/h8,11,15,17-18,20-21,28-29,33,48H,4-7,9-10,12-14,16,19,22-27,30-32,34-47H2,1-3H3/b11-8-,18-15-,20-17-,28-21-,33-29-
• InChIKey: FQZDPIIGWUFJLN-RCXIRLSDSA-N
• XLogP: 15.31
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.26
LogP ≤ 5	15.31
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 [2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] nonadecanoate?

The IUPAC name of [2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] nonadecanoate (CID 138154874) is [2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] nonadecanoate.

What is the SMILES notation for [2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] nonadecanoate?

The canonical SMILES for [2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] nonadecanoate is CC/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCC/C=C\C=C/CCCC)COC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] nonadecanoate?

The InChIKey is FQZDPIIGWUFJLN-RCXIRLSDSA-N. The full InChI is InChI=1S/C51H88O6/c1-4-7-10-13-16-19-22-24-25-26-27-30-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-29-23-20-17-14-11-8-5-2/h8,11,15,17-18,20-21,28-29,33,48H,4-7,9-10,12-14,16,19,22-27,30-32,34-47H2,1-3H3/b11-8-,18-15-,20-17-,28-21-,33-29-.

What are the key properties of [2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] nonadecanoate?

[2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] nonadecanoate has a molecular weight of 797.26 g/mol, XLogP of 15.31, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] nonadecanoate is sourced from PubChem (CID 138154874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).