[1-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] docosanoate

C63H118O6 — CID 132977083

About [1-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] docosanoate

[1-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] docosanoate (PubChem CID 132977083) has the molecular formula C63H118O6 and a molecular weight of 971.63 g/mol. Its IUPAC name is [1-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] docosanoate.

Molecular Properties

• Compound Name: [1-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] docosanoate
• PubChem CID: 132977083
• Molecular Formula: C63H118O6
• Molecular Weight: 971.63 g/mol
• Exact Mass: 970.89
• IUPAC Name: [1-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] docosanoate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H118O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h21,24-25,27,60H,4-20,22-23,26,28-59H2,1-3H3/b24-21-,27-25-
• InChIKey: CISSBQIGKKYEPB-HBLVUIEFSA-N
• XLogP: 20.66
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 57
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.63
LogP ≤ 5	20.66
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-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] docosanoate?

The IUPAC name of [1-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] docosanoate (CID 132977083) is [1-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] docosanoate.

What is the SMILES notation for [1-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] docosanoate?

The canonical SMILES for [1-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] docosanoate is CCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] docosanoate?

The InChIKey is CISSBQIGKKYEPB-HBLVUIEFSA-N. The full InChI is InChI=1S/C63H118O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h21,24-25,27,60H,4-20,22-23,26,28-59H2,1-3H3/b24-21-,27-25-.

What are the key properties of [1-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] docosanoate?

[1-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] docosanoate has a molecular weight of 971.63 g/mol, XLogP of 20.66, 57 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] docosanoate is sourced from PubChem (CID 132977083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).