[2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (Z)-heptadec-7-enoate

C48H86O6 — CID 138180401

About [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (Z)-heptadec-7-enoate

[2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (Z)-heptadec-7-enoate (PubChem CID 138180401) has the molecular formula C48H86O6 and a molecular weight of 759.21 g/mol. Its IUPAC name is [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (Z)-heptadec-7-enoate.

Molecular Properties

• Compound Name: [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (Z)-heptadec-7-enoate
• PubChem CID: 138180401
• Molecular Formula: C48H86O6
• Molecular Weight: 759.21 g/mol
• Exact Mass: 758.64
• IUPAC Name: [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (Z)-heptadec-7-enoate
• SMILES: CCCC/C=C\C=C/CCCCCC(=O)OC(COC(=O)CCCCC/C=C\CCCCCCCCC)COC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C48H86O6/c1-4-7-10-13-16-19-22-23-24-27-29-32-35-38-41-47(50)53-44-45(54-48(51)42-39-36-33-30-26-21-18-15-12-9-6-3)43-52-46(49)40-37-34-31-28-25-20-17-14-11-8-5-2/h15,18,21,24,26-27,45H,4-14,16-17,19-20,22-23,25,28-44H2,1-3H3/b18-15-,26-21-,27-24-
• InChIKey: ISICYZJYUWIYMM-WHMMBSNCSA-N
• XLogP: 14.59
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 41
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.21
LogP ≤ 5	14.59
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-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (Z)-heptadec-7-enoate?

The IUPAC name of [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (Z)-heptadec-7-enoate (CID 138180401) is [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (Z)-heptadec-7-enoate.

What is the SMILES notation for [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (Z)-heptadec-7-enoate?

The canonical SMILES for [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (Z)-heptadec-7-enoate is CCCC/C=C\C=C/CCCCCC(=O)OC(COC(=O)CCCCC/C=C\CCCCCCCCC)COC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (Z)-heptadec-7-enoate?

The InChIKey is ISICYZJYUWIYMM-WHMMBSNCSA-N. The full InChI is InChI=1S/C48H86O6/c1-4-7-10-13-16-19-22-23-24-27-29-32-35-38-41-47(50)53-44-45(54-48(51)42-39-36-33-30-26-21-18-15-12-9-6-3)43-52-46(49)40-37-34-31-28-25-20-17-14-11-8-5-2/h15,18,21,24,26-27,45H,4-14,16-17,19-20,22-23,25,28-44H2,1-3H3/b18-15-,26-21-,27-24-.

What are the key properties of [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (Z)-heptadec-7-enoate?

[2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (Z)-heptadec-7-enoate has a molecular weight of 759.21 g/mol, XLogP of 14.59, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (Z)-heptadec-7-enoate is sourced from PubChem (CID 138180401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).