[(2S)-1-icosanoyloxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate

C62H118O6 — CID 131754491

About [(2S)-1-icosanoyloxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate

[(2S)-1-icosanoyloxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate (PubChem CID 131754491) has the molecular formula C62H118O6 and a molecular weight of 959.62 g/mol. Its IUPAC name is [(2S)-1-icosanoyloxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate.

Molecular Properties

• Compound Name: [(2S)-1-icosanoyloxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate
• PubChem CID: 131754491
• Molecular Formula: C62H118O6
• Molecular Weight: 959.62 g/mol
• Exact Mass: 958.89
• IUPAC Name: [(2S)-1-icosanoyloxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C62H118O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-36-38-41-44-47-50-53-56-62(65)68-59(57-66-60(63)54-51-48-45-42-39-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-33-28-26-23-20-17-14-11-8-5-2/h25,27,59H,4-24,26,28-58H2,1-3H3/b27-25-/t59-/m0/s1
• InChIKey: FMOOZZLVBIMDSK-UZFPNTDRSA-N
• XLogP: 20.50
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 57
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.62
LogP ≤ 5	20.50
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-icosanoyloxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate?

The IUPAC name of [(2S)-1-icosanoyloxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate (CID 131754491) is [(2S)-1-icosanoyloxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate.

What is the SMILES notation for [(2S)-1-icosanoyloxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate?

The canonical SMILES for [(2S)-1-icosanoyloxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate is CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-icosanoyloxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate?

The InChIKey is FMOOZZLVBIMDSK-UZFPNTDRSA-N. The full InChI is InChI=1S/C62H118O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-36-38-41-44-47-50-53-56-62(65)68-59(57-66-60(63)54-51-48-45-42-39-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-33-28-26-23-20-17-14-11-8-5-2/h25,27,59H,4-24,26,28-58H2,1-3H3/b27-25-/t59-/m0/s1.

What are the key properties of [(2S)-1-icosanoyloxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate?

[(2S)-1-icosanoyloxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate has a molecular weight of 959.62 g/mol, XLogP of 20.50, 57 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-icosanoyloxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate is sourced from PubChem (CID 131754491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).