[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 1,3-benzodioxole-5-carboxylate

C17H22O7 — CID 155656351

IUPAC[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 1,3-benzodioxole-5-carboxylate
SMILESCCC(C)(C)C(=O)OCC(O)COC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H22O7/c1-4-17(2,3)16(20)22-9-12(18)8-21-15(19)11-5-6-13-14(7-11)24-10-23-13/h5-7,12,18H,4,8-10H2,1-3H3
InChIKeyNIPSXLQMYBUXEJ-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.91
Rot. Bonds7

About [3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 1,3-benzodioxole-5-carboxylate

[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 155656351) has the molecular formula C17H22O7 and a molecular weight of 338.36 g/mol. Its IUPAC name is [3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 1,3-benzodioxole-5-carboxylate
PubChem CID155656351
Molecular FormulaC17H22O7
Molecular Weight338.36 g/mol
Exact Mass338.14
IUPAC Name[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 1,3-benzodioxole-5-carboxylate
SMILESCCC(C)(C)C(=O)OCC(O)COC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H22O7/c1-4-17(2,3)16(20)22-9-12(18)8-21-15(19)11-5-6-13-14(7-11)24-10-23-13/h5-7,12,18H,4,8-10H2,1-3H3
InChIKeyNIPSXLQMYBUXEJ-UHFFFAOYSA-N
XLogP1.91
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,2-dimethylpropanoate
CID 135086265
[2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2432731
[2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556610
3-hydroxypropyl 1,3-benzodioxole-5-carboxylate
CID 116863000
ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505
diethyl 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate
CID 3590202
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556650
1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate
CID 7891886
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491231
(4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556848
[2-(3-methylbutylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556623

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 1,3-benzodioxole-5-carboxylate (CID 155656351) is [3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 1,3-benzodioxole-5-carboxylate is CCC(C)(C)C(=O)OCC(O)COC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is NIPSXLQMYBUXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O7/c1-4-17(2,3)16(20)22-9-12(18)8-21-15(19)11-5-6-13-14(7-11)24-10-23-13/h5-7,12,18H,4,8-10H2,1-3H3.
What are the key properties of [3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 1,3-benzodioxole-5-carboxylate?
[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 338.36 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 155656351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).