[(2S)-2-[(Z)-octadec-11-enoyl]oxy-3-tetradecanoyloxypropyl] (Z)-octadec-9-enoate

C53H98O6 — CID 131753483

About [(2S)-2-[(Z)-octadec-11-enoyl]oxy-3-tetradecanoyloxypropyl] (Z)-octadec-9-enoate

[(2S)-2-[(Z)-octadec-11-enoyl]oxy-3-tetradecanoyloxypropyl] (Z)-octadec-9-enoate (PubChem CID 131753483) has the molecular formula C53H98O6 and a molecular weight of 831.36 g/mol. Its IUPAC name is [(2S)-2-[(Z)-octadec-11-enoyl]oxy-3-tetradecanoyloxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[(Z)-octadec-11-enoyl]oxy-3-tetradecanoyloxypropyl] (Z)-octadec-9-enoate
• PubChem CID: 131753483
• Molecular Formula: C53H98O6
• Molecular Weight: 831.36 g/mol
• Exact Mass: 830.74
• IUPAC Name: [(2S)-2-[(Z)-octadec-11-enoyl]oxy-3-tetradecanoyloxypropyl] (Z)-octadec-9-enoate
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h20,23-24,26,50H,4-19,21-22,25,27-49H2,1-3H3/b23-20-,26-24-/t50-/m0/s1
• InChIKey: DBGZDMUYEDGFSX-SXXJBCNSSA-N
• XLogP: 16.76
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.36
LogP ≤ 5	16.76
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 [(2S)-2-[(Z)-octadec-11-enoyl]oxy-3-tetradecanoyloxypropyl] (Z)-octadec-9-enoate?

The IUPAC name of [(2S)-2-[(Z)-octadec-11-enoyl]oxy-3-tetradecanoyloxypropyl] (Z)-octadec-9-enoate (CID 131753483) is [(2S)-2-[(Z)-octadec-11-enoyl]oxy-3-tetradecanoyloxypropyl] (Z)-octadec-9-enoate.

What is the SMILES notation for [(2S)-2-[(Z)-octadec-11-enoyl]oxy-3-tetradecanoyloxypropyl] (Z)-octadec-9-enoate?

The canonical SMILES for [(2S)-2-[(Z)-octadec-11-enoyl]oxy-3-tetradecanoyloxypropyl] (Z)-octadec-9-enoate is CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [(2S)-2-[(Z)-octadec-11-enoyl]oxy-3-tetradecanoyloxypropyl] (Z)-octadec-9-enoate?

The InChIKey is DBGZDMUYEDGFSX-SXXJBCNSSA-N. The full InChI is InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h20,23-24,26,50H,4-19,21-22,25,27-49H2,1-3H3/b23-20-,26-24-/t50-/m0/s1.

What are the key properties of [(2S)-2-[(Z)-octadec-11-enoyl]oxy-3-tetradecanoyloxypropyl] (Z)-octadec-9-enoate?

[(2S)-2-[(Z)-octadec-11-enoyl]oxy-3-tetradecanoyloxypropyl] (Z)-octadec-9-enoate has a molecular weight of 831.36 g/mol, XLogP of 16.76, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(Z)-octadec-11-enoyl]oxy-3-tetradecanoyloxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 131753483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).