diethyl 2-(acetyloxymethoxymethyl)-2-ethylpropanedioate

C13H22O7 — CID 89007943

IUPACdiethyl 2-(acetyloxymethoxymethyl)-2-ethylpropanedioate
SMILESCCOC(=O)C(CC)(COCOC(C)=O)C(=O)OCC
InChIInChI=1S/C13H22O7/c1-5-13(11(15)18-6-2,12(16)19-7-3)8-17-9-20-10(4)14/h5-9H2,1-4H3
InChIKeyULQHOGDEWOHWFT-UHFFFAOYSA-N
MW290.31 g/mol
LogP1.05
Rot. Bonds9

About diethyl 2-(acetyloxymethoxymethyl)-2-ethylpropanedioate

diethyl 2-(acetyloxymethoxymethyl)-2-ethylpropanedioate (PubChem CID 89007943) has the molecular formula C13H22O7 and a molecular weight of 290.31 g/mol. Its IUPAC name is diethyl 2-(acetyloxymethoxymethyl)-2-ethylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(acetyloxymethoxymethyl)-2-ethylpropanedioate
PubChem CID89007943
Molecular FormulaC13H22O7
Molecular Weight290.31 g/mol
Exact Mass290.14
IUPAC Namediethyl 2-(acetyloxymethoxymethyl)-2-ethylpropanedioate
SMILESCCOC(=O)C(CC)(COCOC(C)=O)C(=O)OCC
InChIInChI=1S/C13H22O7/c1-5-13(11(15)18-6-2,12(16)19-7-3)8-17-9-20-10(4)14/h5-9H2,1-4H3
InChIKeyULQHOGDEWOHWFT-UHFFFAOYSA-N
XLogP1.05
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(acetyloxymethoxymethyl)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]propanedioate
CID 88990097
diethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-ethylpropanedioate
CID 88990098
3-O-(2-ethoxyethyl) 1-O-ethyl 2,2-diethylpropanedioate
CID 91696123
[3-(acetyloxymethoxy)-2,2-dimethylpropyl] acetate
CID 13356615
sodium;ethyl acetate;iodide
CID 175319293
ethyl 2,2-diethyl-3-oxohexanoate
CID 79554776
1-O-ethyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate
CID 91734908
ethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate
CID 10488829
ethyl 2-acetyl-4-oxo-2-(2-oxopropyl)pentanoate
CID 13025253
1-O-butyl 3-O-ethyl 2,2-diethylpropanedioate
CID 119025395
sodium;ethyl acetate;hydroxide;hydrate
CID 174492243
ethoxyethane;ethyl acetate
CID 87087849

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(acetyloxymethoxymethyl)-2-ethylpropanedioate?
The IUPAC name of diethyl 2-(acetyloxymethoxymethyl)-2-ethylpropanedioate (CID 89007943) is diethyl 2-(acetyloxymethoxymethyl)-2-ethylpropanedioate.
What is the SMILES notation for diethyl 2-(acetyloxymethoxymethyl)-2-ethylpropanedioate?
The canonical SMILES for diethyl 2-(acetyloxymethoxymethyl)-2-ethylpropanedioate is CCOC(=O)C(CC)(COCOC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-(acetyloxymethoxymethyl)-2-ethylpropanedioate?
The InChIKey is ULQHOGDEWOHWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O7/c1-5-13(11(15)18-6-2,12(16)19-7-3)8-17-9-20-10(4)14/h5-9H2,1-4H3.
What are the key properties of diethyl 2-(acetyloxymethoxymethyl)-2-ethylpropanedioate?
diethyl 2-(acetyloxymethoxymethyl)-2-ethylpropanedioate has a molecular weight of 290.31 g/mol, XLogP of 1.05, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(acetyloxymethoxymethyl)-2-ethylpropanedioate is sourced from PubChem (CID 89007943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).