[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-dodecanoyloxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate

C35H62NO8P — CID 134729707

About [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-dodecanoyloxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-dodecanoyloxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate (PubChem CID 134729707) has the molecular formula C35H62NO8P and a molecular weight of 655.85 g/mol. Its IUPAC name is [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-dodecanoyloxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-dodecanoyloxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
• PubChem CID: 134729707
• Molecular Formula: C35H62NO8P
• Molecular Weight: 655.85 g/mol
• Exact Mass: 655.42
• IUPAC Name: [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-dodecanoyloxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C35H62NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-34(37)41-31-33(32-43-45(39,40)42-30-29-36)44-35(38)28-26-24-22-19-12-10-8-6-4-2/h5,7,9,11,13-16,33H,3-4,6,8,10,12,17-32,36H2,1-2H3,(H,39,40)/b7-5+,11-9+,14-13+,16-15+/t33-/m0/s1
• InChIKey: FJIYXMXFWZFFRF-QKZZDWPXSA-N
• XLogP: 8.82
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 31
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.85
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-dodecanoyloxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?

The IUPAC name of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-dodecanoyloxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate (CID 134729707) is [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-dodecanoyloxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate.

What is the SMILES notation for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-dodecanoyloxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?

The canonical SMILES for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-dodecanoyloxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate is CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC.

What is the InChIKey of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-dodecanoyloxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?

The InChIKey is FJIYXMXFWZFFRF-QKZZDWPXSA-N. The full InChI is InChI=1S/C35H62NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-34(37)41-31-33(32-43-45(39,40)42-30-29-36)44-35(38)28-26-24-22-19-12-10-8-6-4-2/h5,7,9,11,13-16,33H,3-4,6,8,10,12,17-32,36H2,1-2H3,(H,39,40)/b7-5+,11-9+,14-13+,16-15+/t33-/m0/s1.

What are the key properties of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-dodecanoyloxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-dodecanoyloxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate has a molecular weight of 655.85 g/mol, XLogP of 8.82, 31 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-dodecanoyloxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate is sourced from PubChem (CID 134729707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).