tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate

C17H24O4 — CID 20771677

IUPACtert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate
SMILESCCC(C)(C)C(=O)Oc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H24O4/c1-7-17(5,6)15(19)20-13-10-8-12(9-11-13)14(18)21-16(2,3)4/h8-11H,7H2,1-6H3
InChIKeyIRSFGLJUQFMDRH-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.98
Rot. Bonds4

About tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate

tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate (PubChem CID 20771677) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate
PubChem CID20771677
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Nametert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate
SMILESCCC(C)(C)C(=O)Oc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H24O4/c1-7-17(5,6)15(19)20-13-10-8-12(9-11-13)14(18)21-16(2,3)4/h8-11H,7H2,1-6H3
InChIKeyIRSFGLJUQFMDRH-UHFFFAOYSA-N
XLogP3.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
[4,4,4-trifluoro-2-methyl-3-nitroso-3-(trifluoromethyl)butan-2-yl] 4-(2,2-dimethylbutanoyloxy)benzoate
CID 129145689
(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
[4-(2,2-dimethylbutanoyloxy)phenyl] 3,4-dihydroxybenzoate
CID 158030228
[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate
CID 123232470
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
(4-methylsulfonyloxyphenyl) 2,2-dimethylbutanoate
CID 118346151
(4-butan-2-ylphenyl) 4-hydroxybenzoate;[4-(2,2-dimethylbutanoyloxy)phenyl] 4-hydroxybenzoate;[4-(4-hydroxyphenoxy)carbonyloxyphenyl] 2,2-dimethylbutanoate
CID 159046861
4-(2,2-dimethylbutanoyloxy)benzoate;tetrabutylazanium
CID 90892831
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
tert-butyl 4-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]phosphoryloxybenzoate
CID 53392914
[4-[hydroxy-(4-methylphenyl)methyl]phenyl] 2,2-dimethylbutanoate
CID 130261506

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate?
The IUPAC name of tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate (CID 20771677) is tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate.
What is the SMILES notation for tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate?
The canonical SMILES for tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate is CCC(C)(C)C(=O)Oc1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate?
The InChIKey is IRSFGLJUQFMDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-7-17(5,6)15(19)20-13-10-8-12(9-11-13)14(18)21-16(2,3)4/h8-11H,7H2,1-6H3.
What are the key properties of tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate?
tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate has a molecular weight of 292.38 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate is sourced from PubChem (CID 20771677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).