[1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-hydroxypropan-2-yl] pentacosanoate

C44H78O5 — CID 134735765

About [1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-hydroxypropan-2-yl] pentacosanoate

[1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-hydroxypropan-2-yl] pentacosanoate (PubChem CID 134735765) has the molecular formula C44H78O5 and a molecular weight of 687.10 g/mol. Its IUPAC name is [1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-hydroxypropan-2-yl] pentacosanoate.

Molecular Properties

• Compound Name: [1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-hydroxypropan-2-yl] pentacosanoate
• PubChem CID: 134735765
• Molecular Formula: C44H78O5
• Molecular Weight: 687.10 g/mol
• Exact Mass: 686.58
• IUPAC Name: [1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-hydroxypropan-2-yl] pentacosanoate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H78O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(47)49-42(40-45)41-48-43(46)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h6,8,10,12,14,16,26,28,42,45H,3-5,7,9,11,13,15,17-25,27,29-41H2,1-2H3/b8-6+,12-10+,16-14+,28-26+
• InChIKey: HMLZPMXNILZAGH-AGKMQFBOSA-N
• XLogP: 13.01
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 37
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.10
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-hydroxypropan-2-yl] pentacosanoate?

The IUPAC name of [1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-hydroxypropan-2-yl] pentacosanoate (CID 134735765) is [1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-hydroxypropan-2-yl] pentacosanoate.

What is the SMILES notation for [1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-hydroxypropan-2-yl] pentacosanoate?

The canonical SMILES for [1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-hydroxypropan-2-yl] pentacosanoate is CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-hydroxypropan-2-yl] pentacosanoate?

The InChIKey is HMLZPMXNILZAGH-AGKMQFBOSA-N. The full InChI is InChI=1S/C44H78O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(47)49-42(40-45)41-48-43(46)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h6,8,10,12,14,16,26,28,42,45H,3-5,7,9,11,13,15,17-25,27,29-41H2,1-2H3/b8-6+,12-10+,16-14+,28-26+.

What are the key properties of [1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-hydroxypropan-2-yl] pentacosanoate?

[1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-hydroxypropan-2-yl] pentacosanoate has a molecular weight of 687.10 g/mol, XLogP of 13.01, 37 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-hydroxypropan-2-yl] pentacosanoate is sourced from PubChem (CID 134735765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).