[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-heptadec-9-enoate

C36H65O8P — CID 138239573

About [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-heptadec-9-enoate

[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-heptadec-9-enoate (PubChem CID 138239573) has the molecular formula C36H65O8P and a molecular weight of 656.88 g/mol. Its IUPAC name is [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-heptadec-9-enoate.

Molecular Properties

• Compound Name: [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-heptadec-9-enoate
• PubChem CID: 138239573
• Molecular Formula: C36H65O8P
• Molecular Weight: 656.88 g/mol
• Exact Mass: 656.44
• IUPAC Name: [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-heptadec-9-enoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C36H65O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35(37)42-32-34(33-43-45(39,40)41)44-36(38)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h8,10,14-17,34H,3-7,9,11-13,18-33H2,1-2H3,(H2,39,40,41)/b10-8-,16-14-,17-15-
• InChIKey: PUASHAAZKHFQPZ-PIFVSABESA-N
• XLogP: 10.23
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 32
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.88
LogP ≤ 5	10.23
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'}

Frequently Asked Questions

What is the IUPAC name of [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-heptadec-9-enoate?

The IUPAC name of [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-heptadec-9-enoate (CID 138239573) is [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-heptadec-9-enoate.

What is the SMILES notation for [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-heptadec-9-enoate?

The canonical SMILES for [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-heptadec-9-enoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCC)COP(=O)(O)O.

What is the InChIKey of [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-heptadec-9-enoate?

The InChIKey is PUASHAAZKHFQPZ-PIFVSABESA-N. The full InChI is InChI=1S/C36H65O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35(37)42-32-34(33-43-45(39,40)41)44-36(38)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h8,10,14-17,34H,3-7,9,11-13,18-33H2,1-2H3,(H2,39,40,41)/b10-8-,16-14-,17-15-.

What are the key properties of [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-heptadec-9-enoate?

[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-heptadec-9-enoate has a molecular weight of 656.88 g/mol, XLogP of 10.23, 32 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-heptadec-9-enoate is sourced from PubChem (CID 138239573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).