(1-methyltriazol-4-yl)methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate

C19H30N3O13P — CID 158126400

About (1-methyltriazol-4-yl)methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate

(1-methyltriazol-4-yl)methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate (PubChem CID 158126400) has the molecular formula C19H30N3O13P and a molecular weight of 539.43 g/mol. Its IUPAC name is (1-methyltriazol-4-yl)methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate.

Molecular Properties

• Compound Name: (1-methyltriazol-4-yl)methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate
• PubChem CID: 158126400
• Molecular Formula: C19H30N3O13P
• Molecular Weight: 539.43 g/mol
• Exact Mass: 539.15
• IUPAC Name: (1-methyltriazol-4-yl)methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate
• SMILES: Cn1cc(COC(=O)CCCOCCOC(=O)CCCOP(=O)(O)OCC(COC=O)OC=O)nn1
• InChI: InChI=1S/C19H30N3O13P/c1-22-10-16(20-21-22)11-32-19(26)4-2-6-29-8-9-31-18(25)5-3-7-34-36(27,28)35-13-17(33-15-24)12-30-14-23/h10,14-15,17H,2-9,11-13H2,1H3,(H,27,28)
• InChIKey: MGNCAXKTVQXCRH-UHFFFAOYSA-N
• XLogP: -0.17
• TPSA: 200.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.43
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-methyltriazol-4-yl)methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate?

The IUPAC name of (1-methyltriazol-4-yl)methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate (CID 158126400) is (1-methyltriazol-4-yl)methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate.

What is the SMILES notation for (1-methyltriazol-4-yl)methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate?

The canonical SMILES for (1-methyltriazol-4-yl)methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate is Cn1cc(COC(=O)CCCOCCOC(=O)CCCOP(=O)(O)OCC(COC=O)OC=O)nn1.

What is the InChIKey of (1-methyltriazol-4-yl)methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate?

The InChIKey is MGNCAXKTVQXCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N3O13P/c1-22-10-16(20-21-22)11-32-19(26)4-2-6-29-8-9-31-18(25)5-3-7-34-36(27,28)35-13-17(33-15-24)12-30-14-23/h10,14-15,17H,2-9,11-13H2,1H3,(H,27,28).

What are the key properties of (1-methyltriazol-4-yl)methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate?

(1-methyltriazol-4-yl)methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate has a molecular weight of 539.43 g/mol, XLogP of -0.17, 22 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methyltriazol-4-yl)methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate is sourced from PubChem (CID 158126400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).