[3-dodecanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate

C51H88O6 — CID 138208504

About [3-dodecanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate

[3-dodecanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate (PubChem CID 138208504) has the molecular formula C51H88O6 and a molecular weight of 797.26 g/mol. Its IUPAC name is [3-dodecanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate.

Molecular Properties

• Compound Name: [3-dodecanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
• PubChem CID: 138208504
• Molecular Formula: C51H88O6
• Molecular Weight: 797.26 g/mol
• Exact Mass: 796.66
• IUPAC Name: [3-dodecanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
• SMILES: CCCCC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCC
• InChI: InChI=1S/C51H88O6/c1-4-7-10-13-16-19-21-23-24-25-26-27-28-30-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-18-15-12-9-6-3)57-51(54)45-42-39-36-33-29-22-20-17-14-11-8-5-2/h16-17,19-21,23-27,48H,4-15,18,22,28-47H2,1-3H3/b19-16-,20-17-,23-21-,25-24-,27-26-
• InChIKey: MBOWVFLYMRVEQK-VRXZNJJJSA-N
• XLogP: 15.31
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.26
LogP ≤ 5	15.31
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-[(Z)-pentadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The IUPAC name of [3-dodecanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate (CID 138208504) is [3-dodecanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate.

What is the SMILES notation for [3-dodecanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The canonical SMILES for [3-dodecanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate is CCCCC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCC.

What is the InChIKey of [3-dodecanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The InChIKey is MBOWVFLYMRVEQK-VRXZNJJJSA-N. The full InChI is InChI=1S/C51H88O6/c1-4-7-10-13-16-19-21-23-24-25-26-27-28-30-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-18-15-12-9-6-3)57-51(54)45-42-39-36-33-29-22-20-17-14-11-8-5-2/h16-17,19-21,23-27,48H,4-15,18,22,28-47H2,1-3H3/b19-16-,20-17-,23-21-,25-24-,27-26-.

What are the key properties of [3-dodecanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

[3-dodecanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate has a molecular weight of 797.26 g/mol, XLogP of 15.31, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-dodecanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate is sourced from PubChem (CID 138208504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).