[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-13-enoate

C44H81O8P — CID 138295157

About [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-13-enoate

[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-13-enoate (PubChem CID 138295157) has the molecular formula C44H81O8P and a molecular weight of 769.10 g/mol. Its IUPAC name is [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-13-enoate.

Molecular Properties

• Compound Name: [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-13-enoate
• PubChem CID: 138295157
• Molecular Formula: C44H81O8P
• Molecular Weight: 769.10 g/mol
• Exact Mass: 768.57
• IUPAC Name: [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-13-enoate
• SMILES: CCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C44H81O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-28-30-32-34-36-38-43(45)50-40-42(41-51-53(47,48)49)52-44(46)39-37-35-33-31-29-26-18-16-14-12-10-8-6-4-2/h10,12,16,18,20-21,42H,3-9,11,13-15,17,19,22-41H2,1-2H3,(H2,47,48,49)/b12-10-,18-16-,21-20-
• InChIKey: XEGIPQBZAPJQSJ-JUWXNISPSA-N
• XLogP: 13.35
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.10
LogP ≤ 5	13.35
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)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-13-enoate?

The IUPAC name of [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-13-enoate (CID 138295157) is [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-13-enoate.

What is the SMILES notation for [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-13-enoate?

The canonical SMILES for [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-13-enoate is CCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-13-enoate?

The InChIKey is XEGIPQBZAPJQSJ-JUWXNISPSA-N. The full InChI is InChI=1S/C44H81O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-28-30-32-34-36-38-43(45)50-40-42(41-51-53(47,48)49)52-44(46)39-37-35-33-31-29-26-18-16-14-12-10-8-6-4-2/h10,12,16,18,20-21,42H,3-9,11,13-15,17,19,22-41H2,1-2H3,(H2,47,48,49)/b12-10-,18-16-,21-20-.

What are the key properties of [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-13-enoate?

[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-13-enoate has a molecular weight of 769.10 g/mol, XLogP of 13.35, 40 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-13-enoate is sourced from PubChem (CID 138295157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).