2-phenylpropan-2-yl 3-methyl-2-[2-[3-methyl-1-oxo-1-(2-phenylpropan-2-ylperoxy)butan-2-yl]oxyethoxy]butaneperoxoate

C30H42O8 — CID 139692779

About 2-phenylpropan-2-yl 3-methyl-2-[2-[3-methyl-1-oxo-1-(2-phenylpropan-2-ylperoxy)butan-2-yl]oxyethoxy]butaneperoxoate

2-phenylpropan-2-yl 3-methyl-2-[2-[3-methyl-1-oxo-1-(2-phenylpropan-2-ylperoxy)butan-2-yl]oxyethoxy]butaneperoxoate (PubChem CID 139692779) has the molecular formula C30H42O8 and a molecular weight of 530.66 g/mol. Its IUPAC name is 2-phenylpropan-2-yl 3-methyl-2-[2-[3-methyl-1-oxo-1-(2-phenylpropan-2-ylperoxy)butan-2-yl]oxyethoxy]butaneperoxoate.

Molecular Properties

• Compound Name: 2-phenylpropan-2-yl 3-methyl-2-[2-[3-methyl-1-oxo-1-(2-phenylpropan-2-ylperoxy)butan-2-yl]oxyethoxy]butaneperoxoate
• PubChem CID: 139692779
• Molecular Formula: C30H42O8
• Molecular Weight: 530.66 g/mol
• Exact Mass: 530.29
• IUPAC Name: 2-phenylpropan-2-yl 3-methyl-2-[2-[3-methyl-1-oxo-1-(2-phenylpropan-2-ylperoxy)butan-2-yl]oxyethoxy]butaneperoxoate
• SMILES: CC(C)C(OCCOC(C(=O)OOC(C)(C)c1ccccc1)C(C)C)C(=O)OOC(C)(C)c1ccccc1
• InChI: InChI=1S/C30H42O8/c1-21(2)25(27(31)35-37-29(5,6)23-15-11-9-12-16-23)33-19-20-34-26(22(3)4)28(32)36-38-30(7,8)24-17-13-10-14-18-24/h9-18,21-22,25-26H,19-20H2,1-8H3
• InChIKey: PMGINQJEKRGNNR-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.66
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-phenylpropan-2-yl 3-methyl-2-[2-[3-methyl-1-oxo-1-(2-phenylpropan-2-ylperoxy)butan-2-yl]oxyethoxy]butaneperoxoate?

The IUPAC name of 2-phenylpropan-2-yl 3-methyl-2-[2-[3-methyl-1-oxo-1-(2-phenylpropan-2-ylperoxy)butan-2-yl]oxyethoxy]butaneperoxoate (CID 139692779) is 2-phenylpropan-2-yl 3-methyl-2-[2-[3-methyl-1-oxo-1-(2-phenylpropan-2-ylperoxy)butan-2-yl]oxyethoxy]butaneperoxoate.

What is the SMILES notation for 2-phenylpropan-2-yl 3-methyl-2-[2-[3-methyl-1-oxo-1-(2-phenylpropan-2-ylperoxy)butan-2-yl]oxyethoxy]butaneperoxoate?

The canonical SMILES for 2-phenylpropan-2-yl 3-methyl-2-[2-[3-methyl-1-oxo-1-(2-phenylpropan-2-ylperoxy)butan-2-yl]oxyethoxy]butaneperoxoate is CC(C)C(OCCOC(C(=O)OOC(C)(C)c1ccccc1)C(C)C)C(=O)OOC(C)(C)c1ccccc1.

What is the InChIKey of 2-phenylpropan-2-yl 3-methyl-2-[2-[3-methyl-1-oxo-1-(2-phenylpropan-2-ylperoxy)butan-2-yl]oxyethoxy]butaneperoxoate?

The InChIKey is PMGINQJEKRGNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O8/c1-21(2)25(27(31)35-37-29(5,6)23-15-11-9-12-16-23)33-19-20-34-26(22(3)4)28(32)36-38-30(7,8)24-17-13-10-14-18-24/h9-18,21-22,25-26H,19-20H2,1-8H3.

What are the key properties of 2-phenylpropan-2-yl 3-methyl-2-[2-[3-methyl-1-oxo-1-(2-phenylpropan-2-ylperoxy)butan-2-yl]oxyethoxy]butaneperoxoate?

2-phenylpropan-2-yl 3-methyl-2-[2-[3-methyl-1-oxo-1-(2-phenylpropan-2-ylperoxy)butan-2-yl]oxyethoxy]butaneperoxoate has a molecular weight of 530.66 g/mol, XLogP of 5.89, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylpropan-2-yl 3-methyl-2-[2-[3-methyl-1-oxo-1-(2-phenylpropan-2-ylperoxy)butan-2-yl]oxyethoxy]butaneperoxoate is sourced from PubChem (CID 139692779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).