[3-dodecanoyloxy-2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate

C51H76O6 — CID 138135033

About [3-dodecanoyloxy-2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate

[3-dodecanoyloxy-2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate (PubChem CID 138135033) has the molecular formula C51H76O6 and a molecular weight of 785.16 g/mol. Its IUPAC name is [3-dodecanoyloxy-2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate.

Molecular Properties

• Compound Name: [3-dodecanoyloxy-2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate
• PubChem CID: 138135033
• Molecular Formula: C51H76O6
• Molecular Weight: 785.16 g/mol
• Exact Mass: 784.56
• IUPAC Name: [3-dodecanoyloxy-2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OC(COC(=O)CCCCC/C=C\C=C\C=C/C=C\C=C/C=C\CC)COC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C51H76O6/c1-4-7-10-13-16-19-21-23-24-25-26-28-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-27-22-20-17-14-11-8-5-2/h7-8,10-11,13-14,16-17,19-30,33,36,48H,4-6,9,12,15,18,31-32,34-35,37-47H2,1-3H3/b10-7-,11-8-,16-13-,17-14-,21-19-,22-20-,24-23-,26-25+,29-28-,30-27-,36-33-
• InChIKey: CHQROOYFSRJWLJ-LIYYTRAWSA-N
• XLogP: 13.96
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.16
LogP ≤ 5	13.96
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-dodecanoyloxy-2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate?

The IUPAC name of [3-dodecanoyloxy-2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate (CID 138135033) is [3-dodecanoyloxy-2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate.

What is the SMILES notation for [3-dodecanoyloxy-2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate?

The canonical SMILES for [3-dodecanoyloxy-2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate is CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OC(COC(=O)CCCCC/C=C\C=C\C=C/C=C\C=C/C=C\CC)COC(=O)CCCCCCCCCCC.

What is the InChIKey of [3-dodecanoyloxy-2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate?

The InChIKey is CHQROOYFSRJWLJ-LIYYTRAWSA-N. The full InChI is InChI=1S/C51H76O6/c1-4-7-10-13-16-19-21-23-24-25-26-28-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-27-22-20-17-14-11-8-5-2/h7-8,10-11,13-14,16-17,19-30,33,36,48H,4-6,9,12,15,18,31-32,34-35,37-47H2,1-3H3/b10-7-,11-8-,16-13-,17-14-,21-19-,22-20-,24-23-,26-25+,29-28-,30-27-,36-33-.

What are the key properties of [3-dodecanoyloxy-2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate?

[3-dodecanoyloxy-2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate has a molecular weight of 785.16 g/mol, XLogP of 13.96, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-dodecanoyloxy-2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate is sourced from PubChem (CID 138135033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).