2-amino-3-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C30H54NO10P — CID 138296669

About 2-amino-3-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 138296669) has the molecular formula C30H54NO10P and a molecular weight of 619.73 g/mol. Its IUPAC name is 2-amino-3-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 138296669
• Molecular Formula: C30H54NO10P
• Molecular Weight: 619.73 g/mol
• Exact Mass: 619.35
• IUPAC Name: 2-amino-3-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)(O)OCC(N)C(=O)O
• InChI: InChI=1S/C30H54NO10P/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-22-29(33)41-26(23-38-28(32)21-19-17-8-6-4-2)24-39-42(36,37)40-25-27(31)30(34)35/h7,9,11-12,26-27H,3-6,8,10,13-25,31H2,1-2H3,(H,34,35)(H,36,37)/b9-7-,12-11-
• InChIKey: XIYQYRCOBVEIRZ-BWGIOWMMSA-N
• XLogP: 6.38
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.73
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 2-amino-3-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 138296669) is 2-amino-3-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)(O)OCC(N)C(=O)O.

What is the InChIKey of 2-amino-3-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is XIYQYRCOBVEIRZ-BWGIOWMMSA-N. The full InChI is InChI=1S/C30H54NO10P/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-22-29(33)41-26(23-38-28(32)21-19-17-8-6-4-2)24-39-42(36,37)40-25-27(31)30(34)35/h7,9,11-12,26-27H,3-6,8,10,13-25,31H2,1-2H3,(H,34,35)(H,36,37)/b9-7-,12-11-.

What are the key properties of 2-amino-3-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

2-amino-3-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 619.73 g/mol, XLogP of 6.38, 28 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 138296669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).