[1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropan-2-yl] hexadecanoate

C47H82O6 — CID 138130500

About [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropan-2-yl] hexadecanoate

[1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropan-2-yl] hexadecanoate (PubChem CID 138130500) has the molecular formula C47H82O6 and a molecular weight of 743.17 g/mol. Its IUPAC name is [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropan-2-yl] hexadecanoate.

Molecular Properties

• Compound Name: [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropan-2-yl] hexadecanoate
• PubChem CID: 138130500
• Molecular Formula: C47H82O6
• Molecular Weight: 743.17 g/mol
• Exact Mass: 742.61
• IUPAC Name: [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropan-2-yl] hexadecanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C47H82O6/c1-4-7-10-13-16-19-21-23-25-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-27-18-15-12-9-6-3)53-47(50)41-38-35-32-29-26-24-22-20-17-14-11-8-5-2/h9,12,18,23,25,27,33,36,44H,4-8,10-11,13-17,19-22,24,26,28-32,34-35,37-43H2,1-3H3/b12-9-,25-23-,27-18-,36-33-
• InChIKey: BTUUFEBSTCVTTP-PBRQZONOSA-N
• XLogP: 13.97
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.17
LogP ≤ 5	13.97
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 [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropan-2-yl] hexadecanoate?

The IUPAC name of [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropan-2-yl] hexadecanoate (CID 138130500) is [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropan-2-yl] hexadecanoate.

What is the SMILES notation for [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropan-2-yl] hexadecanoate?

The canonical SMILES for [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropan-2-yl] hexadecanoate is CC/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropan-2-yl] hexadecanoate?

The InChIKey is BTUUFEBSTCVTTP-PBRQZONOSA-N. The full InChI is InChI=1S/C47H82O6/c1-4-7-10-13-16-19-21-23-25-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-27-18-15-12-9-6-3)53-47(50)41-38-35-32-29-26-24-22-20-17-14-11-8-5-2/h9,12,18,23,25,27,33,36,44H,4-8,10-11,13-17,19-22,24,26,28-32,34-35,37-43H2,1-3H3/b12-9-,25-23-,27-18-,36-33-.

What are the key properties of [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropan-2-yl] hexadecanoate?

[1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropan-2-yl] hexadecanoate has a molecular weight of 743.17 g/mol, XLogP of 13.97, 39 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 138130500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).