diethyl 2-ethyl-3-methylbutanedioate

C11H20O4 — CID 19419903

IUPACdiethyl 2-ethyl-3-methylbutanedioate
SMILESCCOC(=O)C(C)C(CC)C(=O)OCC
InChIInChI=1S/C11H20O4/c1-5-9(11(13)15-7-3)8(4)10(12)14-6-2/h8-9H,5-7H2,1-4H3
InChIKeyOHEXPHJFMYCCKH-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.77
Rot. Bonds6

About diethyl 2-ethyl-3-methylbutanedioate

diethyl 2-ethyl-3-methylbutanedioate (PubChem CID 19419903) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is diethyl 2-ethyl-3-methylbutanedioate.

Molecular Properties

Compound Namediethyl 2-ethyl-3-methylbutanedioate
PubChem CID19419903
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Namediethyl 2-ethyl-3-methylbutanedioate
SMILESCCOC(=O)C(C)C(CC)C(=O)OCC
InChIInChI=1S/C11H20O4/c1-5-9(11(13)15-7-3)8(4)10(12)14-6-2/h8-9H,5-7H2,1-4H3
InChIKeyOHEXPHJFMYCCKH-UHFFFAOYSA-N
XLogP1.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-amino-2-ethylbutanoate
CID 123616344
ethyl 2,3-dimethylpentanoate
CID 55255239
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435
triethyl butane-1,1,2-tricarboxylate
CID 21331229
diethyl 2-ethyl-3-methylpentanedioate
CID 13403909
diethyl 2-ethyl-3-propan-2-ylbutanedioate
CID 22639846
ethyl (2S,3S)-3-hydroxy-2-methylpentanoate
CID 11051949
ethyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 642623
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
diethyl (2S,3S)-2-hydroxy-3-methylbutanedioate
CID 2192559
diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate
CID 2192560
ethyl 2-hydroxypropanoate;sulfane
CID 162209332

Frequently Asked Questions

What is the IUPAC name of diethyl 2-ethyl-3-methylbutanedioate?
The IUPAC name of diethyl 2-ethyl-3-methylbutanedioate (CID 19419903) is diethyl 2-ethyl-3-methylbutanedioate.
What is the SMILES notation for diethyl 2-ethyl-3-methylbutanedioate?
The canonical SMILES for diethyl 2-ethyl-3-methylbutanedioate is CCOC(=O)C(C)C(CC)C(=O)OCC.
What is the InChIKey of diethyl 2-ethyl-3-methylbutanedioate?
The InChIKey is OHEXPHJFMYCCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-5-9(11(13)15-7-3)8(4)10(12)14-6-2/h8-9H,5-7H2,1-4H3.
What are the key properties of diethyl 2-ethyl-3-methylbutanedioate?
diethyl 2-ethyl-3-methylbutanedioate has a molecular weight of 216.28 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-ethyl-3-methylbutanedioate is sourced from PubChem (CID 19419903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).