[2-[(Z)-pentadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] octadecanoate

C50H90O6 — CID 138123130

About [2-[(Z)-pentadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] octadecanoate

[2-[(Z)-pentadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] octadecanoate (PubChem CID 138123130) has the molecular formula C50H90O6 and a molecular weight of 787.26 g/mol. Its IUPAC name is [2-[(Z)-pentadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [2-[(Z)-pentadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] octadecanoate
• PubChem CID: 138123130
• Molecular Formula: C50H90O6
• Molecular Weight: 787.26 g/mol
• Exact Mass: 786.67
• IUPAC Name: [2-[(Z)-pentadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] octadecanoate
• SMILES: CCCC/C=C\C=C/CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCC
• InChI: InChI=1S/C50H90O6/c1-4-7-10-13-16-19-22-24-25-26-29-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-27-21-18-15-12-9-6-3)56-50(53)44-41-38-35-32-28-23-20-17-14-11-8-5-2/h15,17-18,20-21,27,47H,4-14,16,19,22-26,28-46H2,1-3H3/b18-15-,20-17-,27-21-
• InChIKey: AWXOJQXHGJSZFS-YTUGVGGPSA-N
• XLogP: 15.37
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.26
LogP ≤ 5	15.37
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)-pentadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] octadecanoate?

The IUPAC name of [2-[(Z)-pentadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] octadecanoate (CID 138123130) is [2-[(Z)-pentadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] octadecanoate.

What is the SMILES notation for [2-[(Z)-pentadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] octadecanoate?

The canonical SMILES for [2-[(Z)-pentadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] octadecanoate is CCCC/C=C\C=C/CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCC.

What is the InChIKey of [2-[(Z)-pentadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] octadecanoate?

The InChIKey is AWXOJQXHGJSZFS-YTUGVGGPSA-N. The full InChI is InChI=1S/C50H90O6/c1-4-7-10-13-16-19-22-24-25-26-29-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-27-21-18-15-12-9-6-3)56-50(53)44-41-38-35-32-28-23-20-17-14-11-8-5-2/h15,17-18,20-21,27,47H,4-14,16,19,22-26,28-46H2,1-3H3/b18-15-,20-17-,27-21-.

What are the key properties of [2-[(Z)-pentadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] octadecanoate?

[2-[(Z)-pentadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] octadecanoate has a molecular weight of 787.26 g/mol, XLogP of 15.37, 43 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-pentadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] octadecanoate is sourced from PubChem (CID 138123130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).