[1-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] hexadecanoate

C49H80O6 — CID 138175043

About [1-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] hexadecanoate

[1-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] hexadecanoate (PubChem CID 138175043) has the molecular formula C49H80O6 and a molecular weight of 765.17 g/mol. Its IUPAC name is [1-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] hexadecanoate.

Molecular Properties

• Compound Name: [1-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] hexadecanoate
• PubChem CID: 138175043
• Molecular Formula: C49H80O6
• Molecular Weight: 765.17 g/mol
• Exact Mass: 764.60
• IUPAC Name: [1-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] hexadecanoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OCC(COC(=O)CCCCC/C=C\C=C/CCCC)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H80O6/c1-4-7-10-13-16-19-22-24-27-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-26-21-18-15-12-9-6-3)55-49(52)43-40-37-34-31-28-25-23-20-17-14-11-8-5-2/h7,10,13,15-16,18-19,21-22,24,26-27,30,33,46H,4-6,8-9,11-12,14,17,20,23,25,28-29,31-32,34-45H2,1-3H3/b10-7-,16-13-,18-15-,22-19-,26-21-,27-24-,33-30-
• InChIKey: IBUKHPDEQHGTPV-JNBJFKMNSA-N
• XLogP: 14.08
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.17
LogP ≤ 5	14.08
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 [1-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] hexadecanoate?

The IUPAC name of [1-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] hexadecanoate (CID 138175043) is [1-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] hexadecanoate.

What is the SMILES notation for [1-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] hexadecanoate?

The canonical SMILES for [1-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] hexadecanoate is CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OCC(COC(=O)CCCCC/C=C\C=C/CCCC)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [1-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] hexadecanoate?

The InChIKey is IBUKHPDEQHGTPV-JNBJFKMNSA-N. The full InChI is InChI=1S/C49H80O6/c1-4-7-10-13-16-19-22-24-27-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-26-21-18-15-12-9-6-3)55-49(52)43-40-37-34-31-28-25-23-20-17-14-11-8-5-2/h7,10,13,15-16,18-19,21-22,24,26-27,30,33,46H,4-6,8-9,11-12,14,17,20,23,25,28-29,31-32,34-45H2,1-3H3/b10-7-,16-13-,18-15-,22-19-,26-21-,27-24-,33-30-.

What are the key properties of [1-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] hexadecanoate?

[1-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] hexadecanoate has a molecular weight of 765.17 g/mol, XLogP of 14.08, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 138175043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).