2-[2-(2-propan-2-ylphenyl)propan-2-yloxycarbonyloxy]propan-2-yl 2-methylprop-2-eneperoxoate

C20H28O6 — CID 88655982

IUPAC2-[2-(2-propan-2-ylphenyl)propan-2-yloxycarbonyloxy]propan-2-yl 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOC(C)(C)OC(=O)OC(C)(C)c1ccccc1C(C)C
InChIInChI=1S/C20H28O6/c1-13(2)15-11-9-10-12-16(15)19(5,6)23-18(22)24-20(7,8)26-25-17(21)14(3)4/h9-13H,3H2,1-2,4-8H3
InChIKeyVTBGPHBNNSTNQU-UHFFFAOYSA-N
MW364.44 g/mol
LogP4.99
Rot. Bonds7

About 2-[2-(2-propan-2-ylphenyl)propan-2-yloxycarbonyloxy]propan-2-yl 2-methylprop-2-eneperoxoate

2-[2-(2-propan-2-ylphenyl)propan-2-yloxycarbonyloxy]propan-2-yl 2-methylprop-2-eneperoxoate (PubChem CID 88655982) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is 2-[2-(2-propan-2-ylphenyl)propan-2-yloxycarbonyloxy]propan-2-yl 2-methylprop-2-eneperoxoate.

Molecular Properties

Compound Name2-[2-(2-propan-2-ylphenyl)propan-2-yloxycarbonyloxy]propan-2-yl 2-methylprop-2-eneperoxoate
PubChem CID88655982
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name2-[2-(2-propan-2-ylphenyl)propan-2-yloxycarbonyloxy]propan-2-yl 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOC(C)(C)OC(=O)OC(C)(C)c1ccccc1C(C)C
InChIInChI=1S/C20H28O6/c1-13(2)15-11-9-10-12-16(15)19(5,6)23-18(22)24-20(7,8)26-25-17(21)14(3)4/h9-13H,3H2,1-2,4-8H3
InChIKeyVTBGPHBNNSTNQU-UHFFFAOYSA-N
XLogP4.99
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-propan-2-ylphenyl)propan-2-yloxycarbonyloxy]propan-2-yl 2-methylprop-2-eneperoxoate?
The IUPAC name of 2-[2-(2-propan-2-ylphenyl)propan-2-yloxycarbonyloxy]propan-2-yl 2-methylprop-2-eneperoxoate (CID 88655982) is 2-[2-(2-propan-2-ylphenyl)propan-2-yloxycarbonyloxy]propan-2-yl 2-methylprop-2-eneperoxoate.
What is the SMILES notation for 2-[2-(2-propan-2-ylphenyl)propan-2-yloxycarbonyloxy]propan-2-yl 2-methylprop-2-eneperoxoate?
The canonical SMILES for 2-[2-(2-propan-2-ylphenyl)propan-2-yloxycarbonyloxy]propan-2-yl 2-methylprop-2-eneperoxoate is C=C(C)C(=O)OOC(C)(C)OC(=O)OC(C)(C)c1ccccc1C(C)C.
What is the InChIKey of 2-[2-(2-propan-2-ylphenyl)propan-2-yloxycarbonyloxy]propan-2-yl 2-methylprop-2-eneperoxoate?
The InChIKey is VTBGPHBNNSTNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O6/c1-13(2)15-11-9-10-12-16(15)19(5,6)23-18(22)24-20(7,8)26-25-17(21)14(3)4/h9-13H,3H2,1-2,4-8H3.
What are the key properties of 2-[2-(2-propan-2-ylphenyl)propan-2-yloxycarbonyloxy]propan-2-yl 2-methylprop-2-eneperoxoate?
2-[2-(2-propan-2-ylphenyl)propan-2-yloxycarbonyloxy]propan-2-yl 2-methylprop-2-eneperoxoate has a molecular weight of 364.44 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-propan-2-ylphenyl)propan-2-yloxycarbonyloxy]propan-2-yl 2-methylprop-2-eneperoxoate is sourced from PubChem (CID 88655982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).