4-(2,2-dimethylbutanoyloxy)benzoate;tetrabutylazanium

C29H51NO4 — CID 90892831

IUPAC4-(2,2-dimethylbutanoyloxy)benzoate;tetrabutylazanium
SMILESCCC(C)(C)C(=O)Oc1ccc(C(=O)[O-])cc1.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C13H16O4/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-4-13(2,3)12(16)17-10-7-5-9(6-8-10)11(14)15/h5-16H2,1-4H3;5-8H,4H2,1-3H3,(H,14,15)/q+1;/p-1
InChIKeyAXOKWUCJAZZIBA-UHFFFAOYSA-M
MW477.73 g/mol
LogP6.40
Rot. Bonds16

About 4-(2,2-dimethylbutanoyloxy)benzoate;tetrabutylazanium

4-(2,2-dimethylbutanoyloxy)benzoate;tetrabutylazanium (PubChem CID 90892831) has the molecular formula C29H51NO4 and a molecular weight of 477.73 g/mol. Its IUPAC name is 4-(2,2-dimethylbutanoyloxy)benzoate;tetrabutylazanium.

Molecular Properties

Compound Name4-(2,2-dimethylbutanoyloxy)benzoate;tetrabutylazanium
PubChem CID90892831
Molecular FormulaC29H51NO4
Molecular Weight477.73 g/mol
Exact Mass477.38
IUPAC Name4-(2,2-dimethylbutanoyloxy)benzoate;tetrabutylazanium
SMILESCCC(C)(C)C(=O)Oc1ccc(C(=O)[O-])cc1.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C13H16O4/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-4-13(2,3)12(16)17-10-7-5-9(6-8-10)11(14)15/h5-16H2,1-4H3;5-8H,4H2,1-3H3,(H,14,15)/q+1;/p-1
InChIKeyAXOKWUCJAZZIBA-UHFFFAOYSA-M
XLogP6.40
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.73
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-methylbenzoate;tetrabutylazanium
CID 66598661
(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate
CID 20771677
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate
CID 123232470
4-(4-carboxyphenyl)sulfonylbenzoate;tetrapentylazanium
CID 139912052
[4-(2,2-dimethylbutanoyloxy)phenyl] 3,4-dihydroxybenzoate
CID 158030228
4-(4-carboxyphenyl)sulfonylbenzoate;tetradodecylazanium
CID 139912071
(4-methylsulfonyloxyphenyl) 2,2-dimethylbutanoate
CID 118346151
azane;benzoic acid;butylaluminum(2+);tetrabutylazanium;tribenzoate
CID 174634145
4-(4-carboxyphenyl)sulfinylbenzoate;tetraheptylazanium
CID 159568803
4-tert-butylbenzoic acid;tetrabutylazanium
CID 66598931

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylbutanoyloxy)benzoate;tetrabutylazanium?
The IUPAC name of 4-(2,2-dimethylbutanoyloxy)benzoate;tetrabutylazanium (CID 90892831) is 4-(2,2-dimethylbutanoyloxy)benzoate;tetrabutylazanium.
What is the SMILES notation for 4-(2,2-dimethylbutanoyloxy)benzoate;tetrabutylazanium?
The canonical SMILES for 4-(2,2-dimethylbutanoyloxy)benzoate;tetrabutylazanium is CCC(C)(C)C(=O)Oc1ccc(C(=O)[O-])cc1.CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of 4-(2,2-dimethylbutanoyloxy)benzoate;tetrabutylazanium?
The InChIKey is AXOKWUCJAZZIBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C13H16O4/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-4-13(2,3)12(16)17-10-7-5-9(6-8-10)11(14)15/h5-16H2,1-4H3;5-8H,4H2,1-3H3,(H,14,15)/q+1;/p-1.
What are the key properties of 4-(2,2-dimethylbutanoyloxy)benzoate;tetrabutylazanium?
4-(2,2-dimethylbutanoyloxy)benzoate;tetrabutylazanium has a molecular weight of 477.73 g/mol, XLogP of 6.40, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylbutanoyloxy)benzoate;tetrabutylazanium is sourced from PubChem (CID 90892831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).