[(2S)-2-[(Z)-nonadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] docosanoate

C62H114O6 — CID 56940116

About [(2S)-2-[(Z)-nonadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] docosanoate

[(2S)-2-[(Z)-nonadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] docosanoate (PubChem CID 56940116) has the molecular formula C62H114O6 and a molecular weight of 955.59 g/mol. Its IUPAC name is [(2S)-2-[(Z)-nonadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] docosanoate.

Molecular Properties

• Compound Name: [(2S)-2-[(Z)-nonadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] docosanoate
• PubChem CID: 56940116
• Molecular Formula: C62H114O6
• Molecular Weight: 955.59 g/mol
• Exact Mass: 954.86
• IUPAC Name: [(2S)-2-[(Z)-nonadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] docosanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C62H114O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-35-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-34-29-26-23-20-17-14-11-8-5-2/h18,21,27,29,33-34,59H,4-17,19-20,22-26,28,30-32,35-58H2,1-3H3/b21-18-,33-27-,34-29-/t59-/m1/s1
• InChIKey: BPBVLPZEEYDCLL-MBOSIJCBSA-N
• XLogP: 20.05
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 55
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.59
LogP ≤ 5	20.05
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)-nonadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] docosanoate?

The IUPAC name of [(2S)-2-[(Z)-nonadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] docosanoate (CID 56940116) is [(2S)-2-[(Z)-nonadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] docosanoate.

What is the SMILES notation for [(2S)-2-[(Z)-nonadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] docosanoate?

The canonical SMILES for [(2S)-2-[(Z)-nonadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] docosanoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [(2S)-2-[(Z)-nonadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] docosanoate?

The InChIKey is BPBVLPZEEYDCLL-MBOSIJCBSA-N. The full InChI is InChI=1S/C62H114O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-35-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-34-29-26-23-20-17-14-11-8-5-2/h18,21,27,29,33-34,59H,4-17,19-20,22-26,28,30-32,35-58H2,1-3H3/b21-18-,33-27-,34-29-/t59-/m1/s1.

What are the key properties of [(2S)-2-[(Z)-nonadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] docosanoate?

[(2S)-2-[(Z)-nonadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] docosanoate has a molecular weight of 955.59 g/mol, XLogP of 20.05, 55 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(Z)-nonadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] docosanoate is sourced from PubChem (CID 56940116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).