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

C31H56NO10P — CID 138171012

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

2-amino-3-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 138171012) has the molecular formula C31H56NO10P and a molecular weight of 633.76 g/mol. Its IUPAC name is 2-amino-3-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 138171012
• Molecular Formula: C31H56NO10P
• Molecular Weight: 633.76 g/mol
• Exact Mass: 633.36
• IUPAC Name: 2-amino-3-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)(O)OCC(N)C(=O)O
• InChI: InChI=1S/C31H56NO10P/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-23-30(34)42-27(24-39-29(33)22-20-18-8-6-4-2)25-40-43(37,38)41-26-28(32)31(35)36/h9-10,12-13,27-28H,3-8,11,14-26,32H2,1-2H3,(H,35,36)(H,37,38)/b10-9-,13-12-
• InChIKey: HPMCLZDFBQEFEW-UTJQPWESSA-N
• XLogP: 6.77
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 29
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.76
LogP ≤ 5	6.77
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)-heptadeca-9,12-dienoyl]oxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 138171012) is 2-amino-3-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

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

The canonical SMILES for 2-amino-3-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCC/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)-heptadeca-9,12-dienoyl]oxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is HPMCLZDFBQEFEW-UTJQPWESSA-N. The full InChI is InChI=1S/C31H56NO10P/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-23-30(34)42-27(24-39-29(33)22-20-18-8-6-4-2)25-40-43(37,38)41-26-28(32)31(35)36/h9-10,12-13,27-28H,3-8,11,14-26,32H2,1-2H3,(H,35,36)(H,37,38)/b10-9-,13-12-.

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

2-amino-3-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 633.76 g/mol, XLogP of 6.77, 29 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)-heptadeca-9,12-dienoyl]oxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 138171012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).