diethyl 2,2-bis(2-oxopropyl)butanedioate

C14H22O6 — CID 57049404

IUPACdiethyl 2,2-bis(2-oxopropyl)butanedioate
SMILESCCOC(=O)CC(CC(C)=O)(CC(C)=O)C(=O)OCC
InChIInChI=1S/C14H22O6/c1-5-19-12(17)9-14(7-10(3)15,8-11(4)16)13(18)20-6-2/h5-9H2,1-4H3
InChIKeyQMOMXCSRUSVYHX-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.45
Rot. Bonds9

About diethyl 2,2-bis(2-oxopropyl)butanedioate

diethyl 2,2-bis(2-oxopropyl)butanedioate (PubChem CID 57049404) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is diethyl 2,2-bis(2-oxopropyl)butanedioate.

Molecular Properties

Compound Namediethyl 2,2-bis(2-oxopropyl)butanedioate
PubChem CID57049404
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Namediethyl 2,2-bis(2-oxopropyl)butanedioate
SMILESCCOC(=O)CC(CC(C)=O)(CC(C)=O)C(=O)OCC
InChIInChI=1S/C14H22O6/c1-5-19-12(17)9-14(7-10(3)15,8-11(4)16)13(18)20-6-2/h5-9H2,1-4H3
InChIKeyQMOMXCSRUSVYHX-UHFFFAOYSA-N
XLogP1.45
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-one;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 21254515
tetraethyl propane-1,1,1,3-tetracarboxylate
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triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506
cobalt;ethyl 3-oxobutanoate
CID 87182205
diethyl (2R)-2-hydroxy-2-methylbutanedioate
CID 12732542
ethyl 2-acetyl-4-oxo-2-(2-oxopropyl)pentanoate
CID 13025253
1-O,3-O-diethyl 2-O-methyl 2-acetyloxypropane-1,2,3-tricarboxylate
CID 169315774
ethyl 3,3-dimethylbutanoate;methane
CID 167622566
triethyl 2-ethoxypropane-1,2,3-tricarboxylate
CID 57322317
acetic acid;ethyl 4-oxopentanoate
CID 173361245
ethyl 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoate
CID 170871932
diethyl 2,2-diethylhexanedioate
CID 138680184

Frequently Asked Questions

What is the IUPAC name of diethyl 2,2-bis(2-oxopropyl)butanedioate?
The IUPAC name of diethyl 2,2-bis(2-oxopropyl)butanedioate (CID 57049404) is diethyl 2,2-bis(2-oxopropyl)butanedioate.
What is the SMILES notation for diethyl 2,2-bis(2-oxopropyl)butanedioate?
The canonical SMILES for diethyl 2,2-bis(2-oxopropyl)butanedioate is CCOC(=O)CC(CC(C)=O)(CC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2,2-bis(2-oxopropyl)butanedioate?
The InChIKey is QMOMXCSRUSVYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6/c1-5-19-12(17)9-14(7-10(3)15,8-11(4)16)13(18)20-6-2/h5-9H2,1-4H3.
What are the key properties of diethyl 2,2-bis(2-oxopropyl)butanedioate?
diethyl 2,2-bis(2-oxopropyl)butanedioate has a molecular weight of 286.32 g/mol, XLogP of 1.45, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2-bis(2-oxopropyl)butanedioate is sourced from PubChem (CID 57049404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).