2-[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-2-oxoacetate

C16H19O5- — CID 23547451

IUPAC2-[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-2-oxoacetate
SMILESCCC(C)(C)C(=O)Oc1c(C)cc(C(=O)C(=O)[O-])cc1C
InChIInChI=1S/C16H20O5/c1-6-16(4,5)15(20)21-13-9(2)7-11(8-10(13)3)12(17)14(18)19/h7-8H,6H2,1-5H3,(H,18,19)/p-1
InChIKeyGCVGMGXGHGVAAT-UHFFFAOYSA-M
MW291.32 g/mol
LogP1.58
Rot. Bonds5

About 2-[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-2-oxoacetate

2-[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-2-oxoacetate (PubChem CID 23547451) has the molecular formula C16H19O5- and a molecular weight of 291.32 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-2-oxoacetate.

Molecular Properties

Compound Name2-[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-2-oxoacetate
PubChem CID23547451
Molecular FormulaC16H19O5-
Molecular Weight291.32 g/mol
Exact Mass291.12
IUPAC Name2-[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-2-oxoacetate
SMILESCCC(C)(C)C(=O)Oc1c(C)cc(C(=O)C(=O)[O-])cc1C
InChIInChI=1S/C16H20O5/c1-6-16(4,5)15(20)21-13-9(2)7-11(8-10(13)3)12(17)14(18)19/h7-8H,6H2,1-5H3,(H,18,19)/p-1
InChIKeyGCVGMGXGHGVAAT-UHFFFAOYSA-M
XLogP1.58
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-2-oxoacetate?
The IUPAC name of 2-[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-2-oxoacetate (CID 23547451) is 2-[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-2-oxoacetate.
What is the SMILES notation for 2-[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-2-oxoacetate?
The canonical SMILES for 2-[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-2-oxoacetate is CCC(C)(C)C(=O)Oc1c(C)cc(C(=O)C(=O)[O-])cc1C.
What is the InChIKey of 2-[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-2-oxoacetate?
The InChIKey is GCVGMGXGHGVAAT-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20O5/c1-6-16(4,5)15(20)21-13-9(2)7-11(8-10(13)3)12(17)14(18)19/h7-8H,6H2,1-5H3,(H,18,19)/p-1.
What are the key properties of 2-[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-2-oxoacetate?
2-[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-2-oxoacetate has a molecular weight of 291.32 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-2-oxoacetate is sourced from PubChem (CID 23547451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).