[2-dodecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propyl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate

C47H80O5 — CID 164505035

About [2-dodecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propyl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate

[2-dodecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propyl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate (PubChem CID 164505035) has the molecular formula C47H80O5 and a molecular weight of 725.15 g/mol. Its IUPAC name is [2-dodecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propyl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate.

Molecular Properties

• Compound Name: [2-dodecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propyl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate
• PubChem CID: 164505035
• Molecular Formula: C47H80O5
• Molecular Weight: 725.15 g/mol
• Exact Mass: 724.60
• IUPAC Name: [2-dodecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propyl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COCCCCCCCC/C=C\C/C=C\CCC)OC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C47H80O5/c1-4-7-10-13-16-19-21-23-25-27-30-33-36-39-42-50-43-45(52-47(49)41-38-35-32-28-18-15-12-9-6-3)44-51-46(48)40-37-34-31-29-26-24-22-20-17-14-11-8-5-2/h8,10-11,13,17,19-21,24,26,31,34,45H,4-7,9,12,14-16,18,22-23,25,27-30,32-33,35-44H2,1-3H3/b11-8-,13-10-,20-17-,21-19-,26-24-,34-31-
• InChIKey: ZPEYUQGPJNIDJM-LZQLDGFPSA-N
• XLogP: 14.00
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 38
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.15
LogP ≤ 5	14.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-dodecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propyl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate?

The IUPAC name of [2-dodecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propyl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate (CID 164505035) is [2-dodecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propyl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate.

What is the SMILES notation for [2-dodecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propyl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate?

The canonical SMILES for [2-dodecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propyl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COCCCCCCCC/C=C\C/C=C\CCC)OC(=O)CCCCCCCCCCC.

What is the InChIKey of [2-dodecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propyl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate?

The InChIKey is ZPEYUQGPJNIDJM-LZQLDGFPSA-N. The full InChI is InChI=1S/C47H80O5/c1-4-7-10-13-16-19-21-23-25-27-30-33-36-39-42-50-43-45(52-47(49)41-38-35-32-28-18-15-12-9-6-3)44-51-46(48)40-37-34-31-29-26-24-22-20-17-14-11-8-5-2/h8,10-11,13,17,19-21,24,26,31,34,45H,4-7,9,12,14-16,18,22-23,25,27-30,32-33,35-44H2,1-3H3/b11-8-,13-10-,20-17-,21-19-,26-24-,34-31-.

What are the key properties of [2-dodecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propyl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate?

[2-dodecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propyl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate has a molecular weight of 725.15 g/mol, XLogP of 14.00, 38 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-dodecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propyl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate is sourced from PubChem (CID 164505035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).