diethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-ethylpropanedioate

C15H26O6 — CID 88990098

IUPACdiethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-ethylpropanedioate
SMILESCCOC(=O)C(CC)(COC(=O)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C15H26O6/c1-7-15(12(17)19-8-2,13(18)20-9-3)10-21-11(16)14(4,5)6/h7-10H2,1-6H3
InChIKeyREBDHVUTKNFTQM-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.10
Rot. Bonds7

About diethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-ethylpropanedioate

diethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-ethylpropanedioate (PubChem CID 88990098) has the molecular formula C15H26O6 and a molecular weight of 302.37 g/mol. Its IUPAC name is diethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-ethylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-ethylpropanedioate
PubChem CID88990098
Molecular FormulaC15H26O6
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Namediethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-ethylpropanedioate
SMILESCCOC(=O)C(CC)(COC(=O)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C15H26O6/c1-7-15(12(17)19-8-2,13(18)20-9-3)10-21-11(16)14(4,5)6/h7-10H2,1-6H3
InChIKeyREBDHVUTKNFTQM-UHFFFAOYSA-N
XLogP2.10
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
(3-ethoxy-2-hydroxy-2-methyl-3-oxopropyl) 2,2-dimethylpropanoate
CID 58354404
ethyl 2,2-dimethylpropanoate;2-oxopropanoic acid
CID 157432719
diethyl 2-(acetyloxymethoxymethyl)-2-ethylpropanedioate
CID 89007943
azidomethane;ethyl 2,2-dimethylpropanoate;phosphane
CID 161474918
ethyl 2-amino-2-methylbutanoate;hydrochloride
CID 175342051
[2-(iodocarbamoyl)-2-(methylidenecarbamoyl)butyl] 2,2-dimethylpropanoate
CID 163942816
ethyl 2,2-diethyl-3-oxohexanoate
CID 79554776
1-O-ethyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate
CID 91734908
(2-hydroxy-2-methylpropyl) 2,2-dimethylpropanoate
CID 10583373
ethyl 2,2,5,5-tetramethyl-4-oxohexanoate
CID 88882076
3-O-(2-ethoxyethyl) 1-O-ethyl 2,2-diethylpropanedioate
CID 91696123

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-ethylpropanedioate?
The IUPAC name of diethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-ethylpropanedioate (CID 88990098) is diethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-ethylpropanedioate.
What is the SMILES notation for diethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-ethylpropanedioate?
The canonical SMILES for diethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-ethylpropanedioate is CCOC(=O)C(CC)(COC(=O)C(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-ethylpropanedioate?
The InChIKey is REBDHVUTKNFTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O6/c1-7-15(12(17)19-8-2,13(18)20-9-3)10-21-11(16)14(4,5)6/h7-10H2,1-6H3.
What are the key properties of diethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-ethylpropanedioate?
diethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-ethylpropanedioate has a molecular weight of 302.37 g/mol, XLogP of 2.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-ethylpropanedioate is sourced from PubChem (CID 88990098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).