[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,2-dimethylpropanoate

C14H16O5 — CID 135086265

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H16O5/c1-14(2,3)13(16)17-7-10(15)9-4-5-11-12(6-9)19-8-18-11/h4-6H,7-8H2,1-3H3
InChIKeyXSTGAWDREIWIQX-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.19
Rot. Bonds3

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,2-dimethylpropanoate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,2-dimethylpropanoate (PubChem CID 135086265) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,2-dimethylpropanoate
PubChem CID135086265
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H16O5/c1-14(2,3)13(16)17-7-10(15)9-4-5-11-12(6-9)19-8-18-11/h4-6H,7-8H2,1-3H3
InChIKeyXSTGAWDREIWIQX-UHFFFAOYSA-N
XLogP2.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-methylbutanoate
CID 55510766
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947401
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7837869
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507555
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013673
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 8860445
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883000
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2R)-2-phenylbutanoate
CID 8753923
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 9326283
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8632154
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] pyridine-3-carboxylate
CID 9413749
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133273

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,2-dimethylpropanoate (CID 135086265) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,2-dimethylpropanoate?
The InChIKey is XSTGAWDREIWIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-14(2,3)13(16)17-7-10(15)9-4-5-11-12(6-9)19-8-18-11/h4-6H,7-8H2,1-3H3.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,2-dimethylpropanoate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,2-dimethylpropanoate has a molecular weight of 264.28 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 135086265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).