2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate

C32H54O7 — CID 161460542

About 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate

2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate (PubChem CID 161460542) has the molecular formula C32H54O7 and a molecular weight of 550.78 g/mol. Its IUPAC name is 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
• PubChem CID: 161460542
• Molecular Formula: C32H54O7
• Molecular Weight: 550.78 g/mol
• Exact Mass: 550.39
• IUPAC Name: 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C25H40O5.C7H14O2/c1-10-25(8,9)22(28)30-14-13-29-20(26)12-11-17-15-18(23(2,3)4)21(27)19(16-17)24(5,6)7;1-5-7(2,3)6(8)9-4/h15-16,27H,10-14H2,1-9H3;5H2,1-4H3
• InChIKey: WBSYOVJGCSBIFU-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.78
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate?

The IUPAC name of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate (CID 161460542) is 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate.

What is the SMILES notation for 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate?

The canonical SMILES for 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate?

The InChIKey is WBSYOVJGCSBIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O5.C7H14O2/c1-10-25(8,9)22(28)30-14-13-29-20(26)12-11-17-15-18(23(2,3)4)21(27)19(16-17)24(5,6)7;1-5-7(2,3)6(8)9-4/h15-16,27H,10-14H2,1-9H3;5H2,1-4H3.

What are the key properties of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate?

2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate has a molecular weight of 550.78 g/mol, XLogP of 7.04, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 161460542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).