[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-9,12-dienoxypropyl] hexadecanoate

C39H76NO7P — CID 90866110

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-9,12-dienoxypropyl] hexadecanoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-9,12-dienoxypropyl] hexadecanoate (PubChem CID 90866110) has the molecular formula C39H76NO7P and a molecular weight of 702.01 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-9,12-dienoxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-9,12-dienoxypropyl] hexadecanoate
• PubChem CID: 90866110
• Molecular Formula: C39H76NO7P
• Molecular Weight: 702.01 g/mol
• Exact Mass: 701.54
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-9,12-dienoxypropyl] hexadecanoate
• SMILES: CCCCCC=CCC=CCCCCCCCCO[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C39H76NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-38(37-47-48(42,43)46-35-33-40)36-45-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h11,13,17-18,38H,3-10,12,14-16,19-37,40H2,1-2H3,(H,42,43)/t38-/m1/s1
• InChIKey: CKIOUQCETZLVRJ-KXQOOQHDSA-N
• XLogP: 11.30
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.01
LogP ≤ 5	11.30
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 [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-9,12-dienoxypropyl] hexadecanoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-9,12-dienoxypropyl] hexadecanoate (CID 90866110) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-9,12-dienoxypropyl] hexadecanoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-9,12-dienoxypropyl] hexadecanoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-9,12-dienoxypropyl] hexadecanoate is CCCCCC=CCC=CCCCCCCCCO[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-9,12-dienoxypropyl] hexadecanoate?

The InChIKey is CKIOUQCETZLVRJ-KXQOOQHDSA-N. The full InChI is InChI=1S/C39H76NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-38(37-47-48(42,43)46-35-33-40)36-45-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h11,13,17-18,38H,3-10,12,14-16,19-37,40H2,1-2H3,(H,42,43)/t38-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-9,12-dienoxypropyl] hexadecanoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-9,12-dienoxypropyl] hexadecanoate has a molecular weight of 702.01 g/mol, XLogP of 11.30, 38 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-9,12-dienoxypropyl] hexadecanoate is sourced from PubChem (CID 90866110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).