[2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] nonacosanoate

C63H118O6 — CID 165279643

About [2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] nonacosanoate

[2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] nonacosanoate (PubChem CID 165279643) has the molecular formula C63H118O6 and a molecular weight of 971.63 g/mol. Its IUPAC name is [2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] nonacosanoate.

Molecular Properties

• Compound Name: [2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] nonacosanoate
• PubChem CID: 165279643
• Molecular Formula: C63H118O6
• Molecular Weight: 971.63 g/mol
• Exact Mass: 970.89
• IUPAC Name: [2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] nonacosanoate
• SMILES: CCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C63H118O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-38-23-20-17-14-11-8-5-2/h18,20-21,23,60H,4-17,19,22,24-59H2,1-3H3/b21-18-,23-20-
• InChIKey: QDSCIWGAPZWJRO-QSWNJUANSA-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 [2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] nonacosanoate?

The IUPAC name of [2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] nonacosanoate (CID 165279643) is [2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] nonacosanoate.

What is the SMILES notation for [2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] nonacosanoate?

The canonical SMILES for [2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] nonacosanoate is CCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC.

What is the InChIKey of [2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] nonacosanoate?

The InChIKey is QDSCIWGAPZWJRO-QSWNJUANSA-N. The full InChI is InChI=1S/C63H118O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-38-23-20-17-14-11-8-5-2/h18,20-21,23,60H,4-17,19,22,24-59H2,1-3H3/b21-18-,23-20-.

What are the key properties of [2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] nonacosanoate?

[2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] nonacosanoate 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 [2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] nonacosanoate is sourced from PubChem (CID 165279643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).