[3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] pentacosanoate

C62H116O6 — CID 165295122

About [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] pentacosanoate

[3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] pentacosanoate (PubChem CID 165295122) has the molecular formula C62H116O6 and a molecular weight of 957.60 g/mol. Its IUPAC name is [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] pentacosanoate.

Molecular Properties

• Compound Name: [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] pentacosanoate
• PubChem CID: 165295122
• Molecular Formula: C62H116O6
• Molecular Weight: 957.60 g/mol
• Exact Mass: 956.88
• IUPAC Name: [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] pentacosanoate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C62H116O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-35-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-34-26-23-20-17-14-11-8-5-2/h21,24,26,34,59H,4-20,22-23,25,27-33,35-58H2,1-3H3/b24-21-,34-26-
• InChIKey: SMCXNFWKMNHJJR-YFMFZWQPSA-N
• XLogP: 20.27
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 56
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.60
LogP ≤ 5	20.27
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-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] pentacosanoate?

The IUPAC name of [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] pentacosanoate (CID 165295122) is [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] pentacosanoate.

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

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

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

The InChIKey is SMCXNFWKMNHJJR-YFMFZWQPSA-N. The full InChI is InChI=1S/C62H116O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-35-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-34-26-23-20-17-14-11-8-5-2/h21,24,26,34,59H,4-20,22-23,25,27-33,35-58H2,1-3H3/b24-21-,34-26-.

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

[3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] pentacosanoate has a molecular weight of 957.60 g/mol, XLogP of 20.27, 56 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] pentacosanoate is sourced from PubChem (CID 165295122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).