[2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-hexadec-7-enoate

C46H82O6 — CID 138202089

About [2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-hexadec-7-enoate

[2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-hexadec-7-enoate (PubChem CID 138202089) has the molecular formula C46H82O6 and a molecular weight of 731.16 g/mol. Its IUPAC name is [2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-hexadec-7-enoate.

Molecular Properties

• Compound Name: [2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-hexadec-7-enoate
• PubChem CID: 138202089
• Molecular Formula: C46H82O6
• Molecular Weight: 731.16 g/mol
• Exact Mass: 730.61
• IUPAC Name: [2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-hexadec-7-enoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCC/C=C\CCCCCCCC)COC(=O)CCCCCC/C=C\CCCC
• InChI: InChI=1S/C46H82O6/c1-4-7-10-13-16-19-22-23-25-27-30-33-36-39-45(48)51-42-43(41-50-44(47)38-35-32-29-26-21-18-15-12-9-6-3)52-46(49)40-37-34-31-28-24-20-17-14-11-8-5-2/h14-15,17-18,23,25,43H,4-13,16,19-22,24,26-42H2,1-3H3/b17-14-,18-15-,25-23-
• InChIKey: LHSUJLCXEJFSSW-UZOTVBAESA-N
• XLogP: 13.81
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.16
LogP ≤ 5	13.81
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 [2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-hexadec-7-enoate?

The IUPAC name of [2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-hexadec-7-enoate (CID 138202089) is [2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-hexadec-7-enoate.

What is the SMILES notation for [2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-hexadec-7-enoate?

The canonical SMILES for [2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-hexadec-7-enoate is CCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCC/C=C\CCCCCCCC)COC(=O)CCCCCC/C=C\CCCC.

What is the InChIKey of [2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-hexadec-7-enoate?

The InChIKey is LHSUJLCXEJFSSW-UZOTVBAESA-N. The full InChI is InChI=1S/C46H82O6/c1-4-7-10-13-16-19-22-23-25-27-30-33-36-39-45(48)51-42-43(41-50-44(47)38-35-32-29-26-21-18-15-12-9-6-3)52-46(49)40-37-34-31-28-24-20-17-14-11-8-5-2/h14-15,17-18,23,25,43H,4-13,16,19-22,24,26-42H2,1-3H3/b17-14-,18-15-,25-23-.

What are the key properties of [2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-hexadec-7-enoate?

[2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-hexadec-7-enoate has a molecular weight of 731.16 g/mol, XLogP of 13.81, 39 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] (Z)-hexadec-7-enoate is sourced from PubChem (CID 138202089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).