[2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate

C48H84O6 — CID 138129030

About [2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate

[2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate (PubChem CID 138129030) has the molecular formula C48H84O6 and a molecular weight of 757.19 g/mol. Its IUPAC name is [2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate.

Molecular Properties

• Compound Name: [2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate
• PubChem CID: 138129030
• Molecular Formula: C48H84O6
• Molecular Weight: 757.19 g/mol
• Exact Mass: 756.63
• IUPAC Name: [2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCC/C=C\CCCC)COC(=O)CCCCCCCC/C=C\C=C/CCCCC
• InChI: InChI=1S/C48H84O6/c1-4-7-10-13-16-19-22-23-24-25-27-29-32-35-38-41-47(50)53-44-45(43-52-46(49)40-37-34-31-28-21-18-15-12-9-6-3)54-48(51)42-39-36-33-30-26-20-17-14-11-8-5-2/h14-19,22-23,45H,4-13,20-21,24-44H2,1-3H3/b17-14-,18-15-,19-16-,23-22-
• InChIKey: BPINPMVJPHNNPA-BBYWYKQHSA-N
• XLogP: 14.36
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.19
LogP ≤ 5	14.36
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-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate?

The IUPAC name of [2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate (CID 138129030) is [2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate.

What is the SMILES notation for [2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate?

The canonical SMILES for [2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate is CCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCC/C=C\CCCC)COC(=O)CCCCCCCC/C=C\C=C/CCCCC.

What is the InChIKey of [2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate?

The InChIKey is BPINPMVJPHNNPA-BBYWYKQHSA-N. The full InChI is InChI=1S/C48H84O6/c1-4-7-10-13-16-19-22-23-24-25-27-29-32-35-38-41-47(50)53-44-45(43-52-46(49)40-37-34-31-28-21-18-15-12-9-6-3)54-48(51)42-39-36-33-30-26-20-17-14-11-8-5-2/h14-19,22-23,45H,4-13,20-21,24-44H2,1-3H3/b17-14-,18-15-,19-16-,23-22-.

What are the key properties of [2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate?

[2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate has a molecular weight of 757.19 g/mol, XLogP of 14.36, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate is sourced from PubChem (CID 138129030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).