2-amino-3-[hydroxy-[3-octanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

C28H52NO10P — CID 138178761

About 2-amino-3-[hydroxy-[3-octanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

2-amino-3-[hydroxy-[3-octanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 138178761) has the molecular formula C28H52NO10P and a molecular weight of 593.70 g/mol. Its IUPAC name is 2-amino-3-[hydroxy-[3-octanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[hydroxy-[3-octanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 138178761
• Molecular Formula: C28H52NO10P
• Molecular Weight: 593.70 g/mol
• Exact Mass: 593.33
• IUPAC Name: 2-amino-3-[hydroxy-[3-octanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)(O)OCC(N)C(=O)O
• InChI: InChI=1S/C28H52NO10P/c1-3-5-7-9-10-11-12-13-14-16-18-20-27(31)39-24(21-36-26(30)19-17-15-8-6-4-2)22-37-40(34,35)38-23-25(29)28(32)33/h9-10,24-25H,3-8,11-23,29H2,1-2H3,(H,32,33)(H,34,35)/b10-9-
• InChIKey: INJXTRIQRNISSM-KTKRTIGZSA-N
• XLogP: 5.82
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.70
LogP ≤ 5	5.82
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-[hydroxy-[3-octanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[hydroxy-[3-octanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 138178761) is 2-amino-3-[hydroxy-[3-octanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[hydroxy-[3-octanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[hydroxy-[3-octanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is CCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)(O)OCC(N)C(=O)O.

What is the InChIKey of 2-amino-3-[hydroxy-[3-octanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is INJXTRIQRNISSM-KTKRTIGZSA-N. The full InChI is InChI=1S/C28H52NO10P/c1-3-5-7-9-10-11-12-13-14-16-18-20-27(31)39-24(21-36-26(30)19-17-15-8-6-4-2)22-37-40(34,35)38-23-25(29)28(32)33/h9-10,24-25H,3-8,11-23,29H2,1-2H3,(H,32,33)(H,34,35)/b10-9-.

What are the key properties of 2-amino-3-[hydroxy-[3-octanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

2-amino-3-[hydroxy-[3-octanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 593.70 g/mol, XLogP of 5.82, 27 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[hydroxy-[3-octanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 138178761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).