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

C31H60NO8P — CID 52924066

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

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (Z)-tetradec-9-enoate (PubChem CID 52924066) has the molecular formula C31H60NO8P and a molecular weight of 605.79 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (Z)-tetradec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (Z)-tetradec-9-enoate
• PubChem CID: 52924066
• Molecular Formula: C31H60NO8P
• Molecular Weight: 605.79 g/mol
• Exact Mass: 605.41
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (Z)-tetradec-9-enoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C31H60NO8P/c1-3-5-7-9-11-13-14-16-18-20-22-24-31(34)40-29(28-39-41(35,36)38-26-25-32)27-37-30(33)23-21-19-17-15-12-10-8-6-4-2/h9,11,29H,3-8,10,12-28,32H2,1-2H3,(H,35,36)/b11-9-/t29-/m1/s1
• InChIKey: YKTVMHWVXDZXEQ-HQGHLRICSA-N
• XLogP: 7.93
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 30
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.79
LogP ≤ 5	7.93
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-dodecanoyloxypropan-2-yl] (Z)-tetradec-9-enoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (Z)-tetradec-9-enoate (CID 52924066) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (Z)-tetradec-9-enoate.

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

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

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

The InChIKey is YKTVMHWVXDZXEQ-HQGHLRICSA-N. The full InChI is InChI=1S/C31H60NO8P/c1-3-5-7-9-11-13-14-16-18-20-22-24-31(34)40-29(28-39-41(35,36)38-26-25-32)27-37-30(33)23-21-19-17-15-12-10-8-6-4-2/h9,11,29H,3-8,10,12-28,32H2,1-2H3,(H,35,36)/b11-9-/t29-/m1/s1.

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

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (Z)-tetradec-9-enoate has a molecular weight of 605.79 g/mol, XLogP of 7.93, 30 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-dodecanoyloxypropan-2-yl] (Z)-tetradec-9-enoate is sourced from PubChem (CID 52924066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).