[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (E)-hexadec-7-enoate

C35H61O8P — CID 134745608

About [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (E)-hexadec-7-enoate

[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (E)-hexadec-7-enoate (PubChem CID 134745608) has the molecular formula C35H61O8P and a molecular weight of 640.84 g/mol. Its IUPAC name is [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (E)-hexadec-7-enoate.

Molecular Properties

• Compound Name: [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (E)-hexadec-7-enoate
• PubChem CID: 134745608
• Molecular Formula: C35H61O8P
• Molecular Weight: 640.84 g/mol
• Exact Mass: 640.41
• IUPAC Name: [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (E)-hexadec-7-enoate
• SMILES: CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCC/C=C/CCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C35H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,10,12,14,16-17,19,33H,3-5,7,9,11,13,15,18,20-32H2,1-2H3,(H2,38,39,40)/b8-6+,12-10+,16-14+,19-17+
• InChIKey: KYRLDRNEILHHDS-VKJACBKQSA-N
• XLogP: 9.62
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 30
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.84
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (E)-hexadec-7-enoate?

The IUPAC name of [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (E)-hexadec-7-enoate (CID 134745608) is [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (E)-hexadec-7-enoate.

What is the SMILES notation for [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (E)-hexadec-7-enoate?

The canonical SMILES for [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (E)-hexadec-7-enoate is CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCC/C=C/CCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (E)-hexadec-7-enoate?

The InChIKey is KYRLDRNEILHHDS-VKJACBKQSA-N. The full InChI is InChI=1S/C35H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,10,12,14,16-17,19,33H,3-5,7,9,11,13,15,18,20-32H2,1-2H3,(H2,38,39,40)/b8-6+,12-10+,16-14+,19-17+.

What are the key properties of [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (E)-hexadec-7-enoate?

[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (E)-hexadec-7-enoate has a molecular weight of 640.84 g/mol, XLogP of 9.62, 30 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-phosphonooxypropyl] (E)-hexadec-7-enoate is sourced from PubChem (CID 134745608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).