[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentanoyloxypropan-2-yl] (Z)-docos-13-enoate

C32H62NO8P — CID 138117857

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentanoyloxypropan-2-yl] (Z)-docos-13-enoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentanoyloxypropan-2-yl] (Z)-docos-13-enoate (PubChem CID 138117857) has the molecular formula C32H62NO8P and a molecular weight of 619.82 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentanoyloxypropan-2-yl] (Z)-docos-13-enoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentanoyloxypropan-2-yl] (Z)-docos-13-enoate
• PubChem CID: 138117857
• Molecular Formula: C32H62NO8P
• Molecular Weight: 619.82 g/mol
• Exact Mass: 619.42
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentanoyloxypropan-2-yl] (Z)-docos-13-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C32H62NO8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-32(35)41-30(28-38-31(34)24-6-4-2)29-40-42(36,37)39-27-26-33/h12-13,30H,3-11,14-29,33H2,1-2H3,(H,36,37)/b13-12-
• InChIKey: AGLLTQAQPZYKRC-SEYXRHQNSA-N
• XLogP: 8.32
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 31
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.82
LogP ≤ 5	8.32
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 [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentanoyloxypropan-2-yl] (Z)-docos-13-enoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentanoyloxypropan-2-yl] (Z)-docos-13-enoate (CID 138117857) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentanoyloxypropan-2-yl] (Z)-docos-13-enoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentanoyloxypropan-2-yl] (Z)-docos-13-enoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentanoyloxypropan-2-yl] (Z)-docos-13-enoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCC)COP(=O)(O)OCCN.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentanoyloxypropan-2-yl] (Z)-docos-13-enoate?

The InChIKey is AGLLTQAQPZYKRC-SEYXRHQNSA-N. The full InChI is InChI=1S/C32H62NO8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-32(35)41-30(28-38-31(34)24-6-4-2)29-40-42(36,37)39-27-26-33/h12-13,30H,3-11,14-29,33H2,1-2H3,(H,36,37)/b13-12-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentanoyloxypropan-2-yl] (Z)-docos-13-enoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentanoyloxypropan-2-yl] (Z)-docos-13-enoate has a molecular weight of 619.82 g/mol, XLogP of 8.32, 31 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentanoyloxypropan-2-yl] (Z)-docos-13-enoate is sourced from PubChem (CID 138117857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).