[2-hexadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] octadecanoate

C51H94O6 — CID 138249993

About [2-hexadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] octadecanoate

[2-hexadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] octadecanoate (PubChem CID 138249993) has the molecular formula C51H94O6 and a molecular weight of 803.31 g/mol. Its IUPAC name is [2-hexadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [2-hexadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] octadecanoate
• PubChem CID: 138249993
• Molecular Formula: C51H94O6
• Molecular Weight: 803.31 g/mol
• Exact Mass: 802.71
• IUPAC Name: [2-hexadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] octadecanoate
• SMILES: CCCC/C=C\C=C/CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C51H94O6/c1-4-7-10-13-16-19-22-24-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h15,18,21,28,48H,4-14,16-17,19-20,22-27,29-47H2,1-3H3/b18-15-,28-21-
• InChIKey: RAPORPHUQDIGHI-LSHRZAONSA-N
• XLogP: 15.98
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.31
LogP ≤ 5	15.98
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-hexadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] octadecanoate?

The IUPAC name of [2-hexadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] octadecanoate (CID 138249993) is [2-hexadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] octadecanoate.

What is the SMILES notation for [2-hexadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] octadecanoate?

The canonical SMILES for [2-hexadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] octadecanoate is CCCC/C=C\C=C/CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [2-hexadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] octadecanoate?

The InChIKey is RAPORPHUQDIGHI-LSHRZAONSA-N. The full InChI is InChI=1S/C51H94O6/c1-4-7-10-13-16-19-22-24-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h15,18,21,28,48H,4-14,16-17,19-20,22-27,29-47H2,1-3H3/b18-15-,28-21-.

What are the key properties of [2-hexadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] octadecanoate?

[2-hexadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] octadecanoate has a molecular weight of 803.31 g/mol, XLogP of 15.98, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hexadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] octadecanoate is sourced from PubChem (CID 138249993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).