[(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate

C63H112O6 — CID 131760170

About [(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate

[(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate (PubChem CID 131760170) has the molecular formula C63H112O6 and a molecular weight of 965.58 g/mol. Its IUPAC name is [(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate.

Molecular Properties

• Compound Name: [(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate
• PubChem CID: 131760170
• Molecular Formula: C63H112O6
• Molecular Weight: 965.58 g/mol
• Exact Mass: 964.85
• IUPAC Name: [(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C63H112O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-36-39-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-40-37-34-26-23-20-17-14-11-8-5-2)59-68-62(65)56-53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3/h17,20-21,24-26,28,34,40,43,60H,4-16,18-19,22-23,27,29-33,35-39,41-42,44-59H2,1-3H3/b20-17-,24-21-,28-25-,34-26-,43-40-/t60-/m1/s1
• InChIKey: NVTGKNBTUCFOOC-PUXYSJNBSA-N
• XLogP: 19.99
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 54
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.58
LogP ≤ 5	19.99
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)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate?

The IUPAC name of [(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate (CID 131760170) is [(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate.

What is the SMILES notation for [(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate?

The canonical SMILES for [(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate?

The InChIKey is NVTGKNBTUCFOOC-PUXYSJNBSA-N. The full InChI is InChI=1S/C63H112O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-36-39-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-40-37-34-26-23-20-17-14-11-8-5-2)59-68-62(65)56-53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3/h17,20-21,24-26,28,34,40,43,60H,4-16,18-19,22-23,27,29-33,35-39,41-42,44-59H2,1-3H3/b20-17-,24-21-,28-25-,34-26-,43-40-/t60-/m1/s1.

What are the key properties of [(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate?

[(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate has a molecular weight of 965.58 g/mol, XLogP of 19.99, 54 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate is sourced from PubChem (CID 131760170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).