[(2S)-2-hexadecanoyloxy-3-icosanoyloxypropyl] (Z)-tetracos-15-enoate

C63H120O6 — CID 131756538

About [(2S)-2-hexadecanoyloxy-3-icosanoyloxypropyl] (Z)-tetracos-15-enoate

[(2S)-2-hexadecanoyloxy-3-icosanoyloxypropyl] (Z)-tetracos-15-enoate (PubChem CID 131756538) has the molecular formula C63H120O6 and a molecular weight of 973.65 g/mol. Its IUPAC name is [(2S)-2-hexadecanoyloxy-3-icosanoyloxypropyl] (Z)-tetracos-15-enoate.

Molecular Properties

• Compound Name: [(2S)-2-hexadecanoyloxy-3-icosanoyloxypropyl] (Z)-tetracos-15-enoate
• PubChem CID: 131756538
• Molecular Formula: C63H120O6
• Molecular Weight: 973.65 g/mol
• Exact Mass: 972.91
• IUPAC Name: [(2S)-2-hexadecanoyloxy-3-icosanoyloxypropyl] (Z)-tetracos-15-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H120O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-36-39-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-37-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-38-35-33-28-26-23-20-17-14-11-8-5-2/h25,27,60H,4-24,26,28-59H2,1-3H3/b27-25-/t60-/m0/s1
• InChIKey: MYQZXEILKZNHFK-HBFRPXMKSA-N
• XLogP: 20.89
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 58
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.65
LogP ≤ 5	20.89
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-hexadecanoyloxy-3-icosanoyloxypropyl] (Z)-tetracos-15-enoate?

The IUPAC name of [(2S)-2-hexadecanoyloxy-3-icosanoyloxypropyl] (Z)-tetracos-15-enoate (CID 131756538) is [(2S)-2-hexadecanoyloxy-3-icosanoyloxypropyl] (Z)-tetracos-15-enoate.

What is the SMILES notation for [(2S)-2-hexadecanoyloxy-3-icosanoyloxypropyl] (Z)-tetracos-15-enoate?

The canonical SMILES for [(2S)-2-hexadecanoyloxy-3-icosanoyloxypropyl] (Z)-tetracos-15-enoate is CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-2-hexadecanoyloxy-3-icosanoyloxypropyl] (Z)-tetracos-15-enoate?

The InChIKey is MYQZXEILKZNHFK-HBFRPXMKSA-N. The full InChI is InChI=1S/C63H120O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-36-39-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-37-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-38-35-33-28-26-23-20-17-14-11-8-5-2/h25,27,60H,4-24,26,28-59H2,1-3H3/b27-25-/t60-/m0/s1.

What are the key properties of [(2S)-2-hexadecanoyloxy-3-icosanoyloxypropyl] (Z)-tetracos-15-enoate?

[(2S)-2-hexadecanoyloxy-3-icosanoyloxypropyl] (Z)-tetracos-15-enoate has a molecular weight of 973.65 g/mol, XLogP of 20.89, 58 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-hexadecanoyloxy-3-icosanoyloxypropyl] (Z)-tetracos-15-enoate is sourced from PubChem (CID 131756538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).