[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] docosanoate

C42H79O8P — CID 138309074

About [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] docosanoate

[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] docosanoate (PubChem CID 138309074) has the molecular formula C42H79O8P and a molecular weight of 743.06 g/mol. Its IUPAC name is [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] docosanoate.

Molecular Properties

• Compound Name: [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] docosanoate
• PubChem CID: 138309074
• Molecular Formula: C42H79O8P
• Molecular Weight: 743.06 g/mol
• Exact Mass: 742.55
• IUPAC Name: [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] docosanoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC
• InChI: InChI=1S/C42H79O8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-34-36-41(43)48-38-40(39-49-51(45,46)47-3)50-42(44)37-35-33-31-29-27-24-17-15-13-11-9-7-5-2/h9,11,15,17,40H,4-8,10,12-14,16,18-39H2,1-3H3,(H,45,46)/b11-9-,17-15-
• InChIKey: YVJIYPCLWQMCBF-XINOORGGSA-N
• XLogP: 13.06
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.06
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[hydroxy(methoxy)phosphoryl]oxypropyl] docosanoate?

The IUPAC name of [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] docosanoate (CID 138309074) is [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] docosanoate.

What is the SMILES notation for [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] docosanoate?

The canonical SMILES for [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] docosanoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC.

What is the InChIKey of [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] docosanoate?

The InChIKey is YVJIYPCLWQMCBF-XINOORGGSA-N. The full InChI is InChI=1S/C42H79O8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-34-36-41(43)48-38-40(39-49-51(45,46)47-3)50-42(44)37-35-33-31-29-27-24-17-15-13-11-9-7-5-2/h9,11,15,17,40H,4-8,10,12-14,16,18-39H2,1-3H3,(H,45,46)/b11-9-,17-15-.

What are the key properties of [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] docosanoate?

[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] docosanoate has a molecular weight of 743.06 g/mol, XLogP of 13.06, 39 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] docosanoate is sourced from PubChem (CID 138309074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).