[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] hexanoate

C27H52NO7P — CID 138168649

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] hexanoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] hexanoate (PubChem CID 138168649) has the molecular formula C27H52NO7P and a molecular weight of 533.69 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] hexanoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] hexanoate
• PubChem CID: 138168649
• Molecular Formula: C27H52NO7P
• Molecular Weight: 533.69 g/mol
• Exact Mass: 533.35
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] hexanoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCC
• InChI: InChI=1S/C27H52NO7P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-22-32-24-26(35-27(29)20-18-6-4-2)25-34-36(30,31)33-23-21-28/h7-8,10-11,26H,3-6,9,12-25,28H2,1-2H3,(H,30,31)/b8-7-,11-10-
• InChIKey: HIAAGKQSFOHMTQ-NQLNTKRDSA-N
• XLogP: 6.62
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.69
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
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 [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] hexanoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] hexanoate (CID 138168649) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] hexanoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] hexanoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] hexanoate is CCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCC.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] hexanoate?

The InChIKey is HIAAGKQSFOHMTQ-NQLNTKRDSA-N. The full InChI is InChI=1S/C27H52NO7P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-22-32-24-26(35-27(29)20-18-6-4-2)25-34-36(30,31)33-23-21-28/h7-8,10-11,26H,3-6,9,12-25,28H2,1-2H3,(H,30,31)/b8-7-,11-10-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] hexanoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] hexanoate has a molecular weight of 533.69 g/mol, XLogP of 6.62, 26 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] hexanoate is sourced from PubChem (CID 138168649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).