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

C37H67O8P — CID 138239194

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

[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate (PubChem CID 138239194) has the molecular formula C37H67O8P and a molecular weight of 670.91 g/mol. Its IUPAC name is [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate
• PubChem CID: 138239194
• Molecular Formula: C37H67O8P
• Molecular Weight: 670.91 g/mol
• Exact Mass: 670.46
• IUPAC Name: [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C37H67O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h8,10,14,16-18,35H,3-7,9,11-13,15,19-34H2,1-2H3,(H2,40,41,42)/b10-8-,16-14-,18-17-
• InChIKey: PSVQYTTUBLLJKN-XOVNSVORSA-N
• XLogP: 10.62
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 33
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.91
LogP ≤ 5	10.62
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'}

Frequently Asked Questions

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

The IUPAC name of [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate (CID 138239194) is [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate.

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

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

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

The InChIKey is PSVQYTTUBLLJKN-XOVNSVORSA-N. The full InChI is InChI=1S/C37H67O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h8,10,14,16-18,35H,3-7,9,11-13,15,19-34H2,1-2H3,(H2,40,41,42)/b10-8-,16-14-,18-17-.

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

[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate has a molecular weight of 670.91 g/mol, XLogP of 10.62, 33 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)-octadec-9-enoate is sourced from PubChem (CID 138239194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).