2-[[(2R)-2-acetyloxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C28H51NO9P+ — CID 156995471

About 2-[[(2R)-2-acetyloxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-acetyloxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156995471) has the molecular formula C28H51NO9P+ and a molecular weight of 576.69 g/mol. Its IUPAC name is 2-[[(2R)-2-acetyloxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-2-acetyloxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156995471
• Molecular Formula: C28H51NO9P+
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.33
• IUPAC Name: 2-[[(2R)-2-acetyloxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(C)=O
• InChI: InChI=1S/C28H50NO9P/c1-6-7-15-18-26(31)19-16-13-11-9-8-10-12-14-17-20-28(32)35-23-27(38-25(2)30)24-37-39(33,34)36-22-21-29(3,4)5/h11,13,16,19,27H,6-10,12,14-15,17-18,20-24H2,1-5H3/p+1/b13-11-,19-16+/t27-/m1/s1
• InChIKey: PTGKMCPRSASWEV-OAXXNTOGSA-O
• XLogP: 5.29
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-acetyloxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-2-acetyloxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156995471) is 2-[[(2R)-2-acetyloxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-2-acetyloxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-2-acetyloxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(C)=O.

What is the InChIKey of 2-[[(2R)-2-acetyloxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is PTGKMCPRSASWEV-OAXXNTOGSA-O. The full InChI is InChI=1S/C28H50NO9P/c1-6-7-15-18-26(31)19-16-13-11-9-8-10-12-14-17-20-28(32)35-23-27(38-25(2)30)24-37-39(33,34)36-22-21-29(3,4)5/h11,13,16,19,27H,6-10,12,14-15,17-18,20-24H2,1-5H3/p+1/b13-11-,19-16+/t27-/m1/s1.

What are the key properties of 2-[[(2R)-2-acetyloxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-2-acetyloxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 576.69 g/mol, XLogP of 5.29, 24 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-acetyloxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156995471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).