[(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate

C61H112O6 — CID 131753635

About [(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate

[(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate (PubChem CID 131753635) has the molecular formula C61H112O6 and a molecular weight of 941.56 g/mol. Its IUPAC name is [(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate.

Molecular Properties

• Compound Name: [(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate
• PubChem CID: 131753635
• Molecular Formula: C61H112O6
• Molecular Weight: 941.56 g/mol
• Exact Mass: 940.85
• IUPAC Name: [(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C61H112O6/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-33-35-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-34-32-27-25-23-20-17-14-11-8-5-2/h17,20,24-27,58H,4-16,18-19,21-23,28-57H2,1-3H3/b20-17-,26-24-,27-25-/t58-/m0/s1
• InChIKey: CCKLWBNVDVDCFO-DMEANTDCSA-N
• XLogP: 19.66
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 54
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.56
LogP ≤ 5	19.66
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-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate?

The IUPAC name of [(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate (CID 131753635) is [(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate.

What is the SMILES notation for [(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate?

The canonical SMILES for [(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate?

The InChIKey is CCKLWBNVDVDCFO-DMEANTDCSA-N. The full InChI is InChI=1S/C61H112O6/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-33-35-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-34-32-27-25-23-20-17-14-11-8-5-2/h17,20,24-27,58H,4-16,18-19,21-23,28-57H2,1-3H3/b20-17-,26-24-,27-25-/t58-/m0/s1.

What are the key properties of [(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate?

[(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate has a molecular weight of 941.56 g/mol, XLogP of 19.66, 54 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate is sourced from PubChem (CID 131753635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).