[3-dodecanoyloxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoate

C46H72O6 — CID 138241910

About [3-dodecanoyloxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoate

[3-dodecanoyloxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoate (PubChem CID 138241910) has the molecular formula C46H72O6 and a molecular weight of 721.08 g/mol. Its IUPAC name is [3-dodecanoyloxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoate.

Molecular Properties

• Compound Name: [3-dodecanoyloxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoate
• PubChem CID: 138241910
• Molecular Formula: C46H72O6
• Molecular Weight: 721.08 g/mol
• Exact Mass: 720.53
• IUPAC Name: [3-dodecanoyloxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C46H72O6/c1-4-7-10-13-16-19-21-23-25-27-30-33-36-39-45(48)51-42-43(41-50-44(47)38-35-32-29-26-18-15-12-9-6-3)52-46(49)40-37-34-31-28-24-22-20-17-14-11-8-5-2/h7-8,10-11,13,16-17,19-21,23-25,27-28,30,43H,4-6,9,12,14-15,18,22,26,29,31-42H2,1-3H3/b10-7-,11-8-,16-13-,20-17-,21-19-,25-23-,28-24-,30-27-
• InChIKey: QBHOVZQNGGMHQL-OXZNZCRUSA-N
• XLogP: 12.69
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.08
LogP ≤ 5	12.69
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-dodecanoyloxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoate?

The IUPAC name of [3-dodecanoyloxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoate (CID 138241910) is [3-dodecanoyloxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoate.

What is the SMILES notation for [3-dodecanoyloxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoate?

The canonical SMILES for [3-dodecanoyloxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoate is CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-dodecanoyloxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoate?

The InChIKey is QBHOVZQNGGMHQL-OXZNZCRUSA-N. The full InChI is InChI=1S/C46H72O6/c1-4-7-10-13-16-19-21-23-25-27-30-33-36-39-45(48)51-42-43(41-50-44(47)38-35-32-29-26-18-15-12-9-6-3)52-46(49)40-37-34-31-28-24-22-20-17-14-11-8-5-2/h7-8,10-11,13,16-17,19-21,23-25,27-28,30,43H,4-6,9,12,14-15,18,22,26,29,31-42H2,1-3H3/b10-7-,11-8-,16-13-,20-17-,21-19-,25-23-,28-24-,30-27-.

What are the key properties of [3-dodecanoyloxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoate?

[3-dodecanoyloxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoate has a molecular weight of 721.08 g/mol, XLogP of 12.69, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-dodecanoyloxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoate is sourced from PubChem (CID 138241910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).