(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl) 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutanoate

C31H44N2O7 — CID 91969623

About (1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl) 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutanoate

(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl) 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutanoate (PubChem CID 91969623) has the molecular formula C31H44N2O7 and a molecular weight of 556.70 g/mol. Its IUPAC name is (1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl) 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: (1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl) 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutanoate
• PubChem CID: 91969623
• Molecular Formula: C31H44N2O7
• Molecular Weight: 556.70 g/mol
• Exact Mass: 556.31
• IUPAC Name: (1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl) 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutanoate
• SMILES: Cc1ccc(C)c(N2CCN(C(=O)CCC(=O)OC3OC4OC5(C)CCC6C(C)CCC(C3C)C46OO5)CC2)c1
• InChI: InChI=1S/C31H44N2O7/c1-19-6-7-21(3)25(18-19)32-14-16-33(17-15-32)26(34)10-11-27(35)36-28-22(4)24-9-8-20(2)23-12-13-30(5)38-29(37-28)31(23,24)40-39-30/h6-7,18,20,22-24,28-29H,8-17H2,1-5H3
• InChIKey: IUZNRCKFBVQXRE-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 86.77 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.70
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl) 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutanoate?

The IUPAC name of (1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl) 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutanoate (CID 91969623) is (1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl) 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutanoate.

What is the SMILES notation for (1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl) 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutanoate?

The canonical SMILES for (1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl) 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutanoate is Cc1ccc(C)c(N2CCN(C(=O)CCC(=O)OC3OC4OC5(C)CCC6C(C)CCC(C3C)C46OO5)CC2)c1.

What is the InChIKey of (1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl) 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutanoate?

The InChIKey is IUZNRCKFBVQXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O7/c1-19-6-7-21(3)25(18-19)32-14-16-33(17-15-32)26(34)10-11-27(35)36-28-22(4)24-9-8-20(2)23-12-13-30(5)38-29(37-28)31(23,24)40-39-30/h6-7,18,20,22-24,28-29H,8-17H2,1-5H3.

What are the key properties of (1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl) 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutanoate?

(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl) 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutanoate has a molecular weight of 556.70 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl) 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 91969623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).