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

C14H16O5 — CID 55510766

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H16O5/c1-3-9(2)14(16)17-7-11(15)10-4-5-12-13(6-10)19-8-18-12/h4-6,9H,3,7-8H2,1-2H3
InChIKeyVWLOOTRENPYTLP-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.19
Rot. Bonds5

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

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-methylbutanoate (PubChem CID 55510766) 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-methylbutanoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-methylbutanoate
PubChem CID55510766
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H16O5/c1-3-9(2)14(16)17-7-11(15)10-4-5-12-13(6-10)19-8-18-12/h4-6,9H,3,7-8H2,1-2H3
InChIKeyVWLOOTRENPYTLP-UHFFFAOYSA-N
XLogP2.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
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] (2R)-2-phenylbutanoate
CID 8753923
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,2-dimethylpropanoate
CID 135086265
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133273
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
CID 63319607
1-(1,3-benzodioxol-5-yl)-2-(1-phenylethoxy)ethanone
CID 62030981
[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-(4-propanoylphenoxy)acetate
CID 9326283
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848732
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 8860445
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194505
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 8705320

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-methylbutanoate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-methylbutanoate (CID 55510766) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-methylbutanoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-methylbutanoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-methylbutanoate is CCC(C)C(=O)OCC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-methylbutanoate?
The InChIKey is VWLOOTRENPYTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-3-9(2)14(16)17-7-11(15)10-4-5-12-13(6-10)19-8-18-12/h4-6,9H,3,7-8H2,1-2H3.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-methylbutanoate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-methylbutanoate has a molecular weight of 264.28 g/mol, XLogP of 2.19, 5 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-methylbutanoate is sourced from PubChem (CID 55510766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).