[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (E)-tetradec-9-enoate

C30H58NO8P — CID 134764256

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (E)-tetradec-9-enoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (E)-tetradec-9-enoate (PubChem CID 134764256) has the molecular formula C30H58NO8P and a molecular weight of 591.77 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (E)-tetradec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (E)-tetradec-9-enoate
• PubChem CID: 134764256
• Molecular Formula: C30H58NO8P
• Molecular Weight: 591.77 g/mol
• Exact Mass: 591.39
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (E)-tetradec-9-enoate
• SMILES: CCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C30H58NO8P/c1-3-5-7-9-11-13-14-15-17-19-21-23-30(33)39-28(27-38-40(34,35)37-25-24-31)26-36-29(32)22-20-18-16-12-10-8-6-4-2/h9,11,28H,3-8,10,12-27,31H2,1-2H3,(H,34,35)/b11-9+/t28-/m1/s1
• InChIKey: RLUMMNXVCKVKAU-NURAEYDSSA-N
• XLogP: 7.54
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 29
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.77
LogP ≤ 5	7.54
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (E)-tetradec-9-enoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (E)-tetradec-9-enoate (CID 134764256) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (E)-tetradec-9-enoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (E)-tetradec-9-enoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (E)-tetradec-9-enoate is CCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (E)-tetradec-9-enoate?

The InChIKey is RLUMMNXVCKVKAU-NURAEYDSSA-N. The full InChI is InChI=1S/C30H58NO8P/c1-3-5-7-9-11-13-14-15-17-19-21-23-30(33)39-28(27-38-40(34,35)37-25-24-31)26-36-29(32)22-20-18-16-12-10-8-6-4-2/h9,11,28H,3-8,10,12-27,31H2,1-2H3,(H,34,35)/b11-9+/t28-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (E)-tetradec-9-enoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (E)-tetradec-9-enoate has a molecular weight of 591.77 g/mol, XLogP of 7.54, 29 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (E)-tetradec-9-enoate is sourced from PubChem (CID 134764256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).