[3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

C47H74O6 — CID 138300885

About [3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

[3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 138300885) has the molecular formula C47H74O6 and a molecular weight of 735.10 g/mol. Its IUPAC name is [3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 138300885
• Molecular Formula: C47H74O6
• Molecular Weight: 735.10 g/mol
• Exact Mass: 734.55
• IUPAC Name: [3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C47H74O6/c1-4-7-10-13-16-19-20-21-22-23-24-25-26-29-31-34-37-40-46(49)52-43-44(53-47(50)41-38-35-32-28-18-15-12-9-6-3)42-51-45(48)39-36-33-30-27-17-14-11-8-5-2/h7,9-10,12,16,18-19,21-22,24-25,28-29,31,35,38,44H,4-6,8,11,13-15,17,20,23,26-27,30,32-34,36-37,39-43H2,1-3H3/b10-7-,12-9-,19-16-,22-21-,25-24-,28-18-,31-29-,38-35-
• InChIKey: XVTAXIBHFAGIJY-ZLQMKPJKSA-N
• XLogP: 13.08
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 35
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.10
LogP ≤ 5	13.08
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 [3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of [3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (CID 138300885) is [3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

What is the SMILES notation for [3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The canonical SMILES for [3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The InChIKey is XVTAXIBHFAGIJY-ZLQMKPJKSA-N. The full InChI is InChI=1S/C47H74O6/c1-4-7-10-13-16-19-20-21-22-23-24-25-26-29-31-34-37-40-46(49)52-43-44(53-47(50)41-38-35-32-28-18-15-12-9-6-3)42-51-45(48)39-36-33-30-27-17-14-11-8-5-2/h7,9-10,12,16,18-19,21-22,24-25,28-29,31,35,38,44H,4-6,8,11,13-15,17,20,23,26-27,30,32-34,36-37,39-43H2,1-3H3/b10-7-,12-9-,19-16-,22-21-,25-24-,28-18-,31-29-,38-35-.

What are the key properties of [3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

[3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 735.10 g/mol, XLogP of 13.08, 35 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 138300885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).