[4-[(E)-3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxymethoxy)-6-methoxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate

C36H50O8 — CID 18178222

About [4-[(E)-3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxymethoxy)-6-methoxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate

[4-[(E)-3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxymethoxy)-6-methoxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate (PubChem CID 18178222) has the molecular formula C36H50O8 and a molecular weight of 610.79 g/mol. Its IUPAC name is [4-[(E)-3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxymethoxy)-6-methoxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[(E)-3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxymethoxy)-6-methoxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
• PubChem CID: 18178222
• Molecular Formula: C36H50O8
• Molecular Weight: 610.79 g/mol
• Exact Mass: 610.35
• IUPAC Name: [4-[(E)-3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxymethoxy)-6-methoxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
• SMILES: COc1c(C(C)(C)C)cc(C(C)(C)C)c(OCOC(=O)C(C)(C)C)c1/C=C/C(=O)c1ccc(OCOC(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C36H50O8/c1-33(2,3)26-20-27(34(4,5)6)30(42-22-44-32(39)36(10,11)12)25(29(26)40-13)18-19-28(37)23-14-16-24(17-15-23)41-21-43-31(38)35(7,8)9/h14-20H,21-22H2,1-13H3/b19-18+
• InChIKey: RZIPGMNQVNMAOF-VHEBQXMUSA-N
• XLogP: 8.04
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.79
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxymethoxy)-6-methoxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?

The IUPAC name of [4-[(E)-3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxymethoxy)-6-methoxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate (CID 18178222) is [4-[(E)-3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxymethoxy)-6-methoxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[(E)-3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxymethoxy)-6-methoxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [4-[(E)-3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxymethoxy)-6-methoxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate is COc1c(C(C)(C)C)cc(C(C)(C)C)c(OCOC(=O)C(C)(C)C)c1/C=C/C(=O)c1ccc(OCOC(=O)C(C)(C)C)cc1.

What is the InChIKey of [4-[(E)-3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxymethoxy)-6-methoxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?

The InChIKey is RZIPGMNQVNMAOF-VHEBQXMUSA-N. The full InChI is InChI=1S/C36H50O8/c1-33(2,3)26-20-27(34(4,5)6)30(42-22-44-32(39)36(10,11)12)25(29(26)40-13)18-19-28(37)23-14-16-24(17-15-23)41-21-43-31(38)35(7,8)9/h14-20H,21-22H2,1-13H3/b19-18+.

What are the key properties of [4-[(E)-3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxymethoxy)-6-methoxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?

[4-[(E)-3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxymethoxy)-6-methoxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate has a molecular weight of 610.79 g/mol, XLogP of 8.04, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxymethoxy)-6-methoxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 18178222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).