2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid

C15H18O5 — CID 70848302

IUPAC2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid
SMILESCCC(C)(C)C(=O)OCC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C15H18O5/c1-4-15(2,3)14(19)20-9-12(16)10-7-5-6-8-11(10)13(17)18/h5-8H,4,9H2,1-3H3,(H,17,18)
InChIKeyCRTSDEISJRGJKH-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.55
Rot. Bonds6

About 2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid

2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid (PubChem CID 70848302) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid
PubChem CID70848302
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid
SMILESCCC(C)(C)C(=O)OCC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C15H18O5/c1-4-15(2,3)14(19)20-9-12(16)10-7-5-6-8-11(10)13(17)18/h5-8H,4,9H2,1-3H3,(H,17,18)
InChIKeyCRTSDEISJRGJKH-UHFFFAOYSA-N
XLogP2.55
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,2-dimethylbutanoyloxy)ethyl 2-hydroxybenzoate
CID 58887334
2-hydroxyprop-2-enyl 2,2-dimethylbutanoate
CID 87159504
2-[[2-(2,2-dimethylbutanoyloxy)-3,5-diiodophenyl]methoxycarbonyl]benzoic acid
CID 176720385
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
2-diphenylphosphoryloxyethyl 2,2-dimethylbutanoate
CID 164525001
2-[1-[4-(6-butoxy-6-oxohexoxy)-4-oxobutanoyl]oxy-3-(2,2-dimethylbutanoyloxy)propan-2-yl]oxycarbonylbenzoic acid;tris(butyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);tris(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid
CID 161303692
2-[2-(2-methyl-2-methylphosphanylbutanoyl)oxyethoxycarbonyl]benzoic acid
CID 144906587
2-phenylpropan-2-yl 2,2-dimethylbutanoate
CID 18730969
2,2-dimethylpropane-1,3-diol;phthalic acid
CID 159239646
[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] benzoate
CID 54296810
2-(2,2-dihydroxypropoxycarbonyl)benzoic acid
CID 172836525
2-[2,2-dimethylbutanoyl(methyl)amino]benzoic acid
CID 55102859

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid?
The IUPAC name of 2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid (CID 70848302) is 2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid.
What is the SMILES notation for 2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid?
The canonical SMILES for 2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid is CCC(C)(C)C(=O)OCC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid?
The InChIKey is CRTSDEISJRGJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-4-15(2,3)14(19)20-9-12(16)10-7-5-6-8-11(10)13(17)18/h5-8H,4,9H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid?
2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid has a molecular weight of 278.30 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid is sourced from PubChem (CID 70848302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).