diethyl 2-ethyl-3-propan-2-ylbutanedioate

C13H24O4 — CID 22639846

IUPACdiethyl 2-ethyl-3-propan-2-ylbutanedioate
SMILESCCOC(=O)C(CC)C(C(=O)OCC)C(C)C
InChIInChI=1S/C13H24O4/c1-6-10(12(14)16-7-2)11(9(4)5)13(15)17-8-3/h9-11H,6-8H2,1-5H3
InChIKeyJHKBCCAFSWQGRQ-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.41
Rot. Bonds7

About diethyl 2-ethyl-3-propan-2-ylbutanedioate

diethyl 2-ethyl-3-propan-2-ylbutanedioate (PubChem CID 22639846) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is diethyl 2-ethyl-3-propan-2-ylbutanedioate.

Molecular Properties

Compound Namediethyl 2-ethyl-3-propan-2-ylbutanedioate
PubChem CID22639846
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Namediethyl 2-ethyl-3-propan-2-ylbutanedioate
SMILESCCOC(=O)C(CC)C(C(=O)OCC)C(C)C
InChIInChI=1S/C13H24O4/c1-6-10(12(14)16-7-2)11(9(4)5)13(15)17-8-3/h9-11H,6-8H2,1-5H3
InChIKeyJHKBCCAFSWQGRQ-UHFFFAOYSA-N
XLogP2.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 2-ethyl-3-methylbutanedioate
CID 19419903
ethyl 3-amino-2-ethylbutanoate
CID 123616344
triethyl butane-1,1,2-tricarboxylate
CID 21331229
diethyl 2-ethyl-3-methylpentanedioate
CID 13403909
ethyl 2,3-dimethylpentanoate
CID 55255239
dibutyl 2-propan-2-yl-3-propylbutanedioate
CID 89106585
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435
ethyl 2-[cyclopropyl(hydroxy)methyl]-3-methylbutanoate
CID 62398594
diethyl (2S,3S)-2,3-bis(hydroxymethyl)butanedioate
CID 134885080
ethyl (2R,3S)-3-hydroxy-2,4-dimethylpentanoate
CID 10965025
ethyl 3-ethoxy-2-[ethoxy(hydroxy)methyl]-3-hydroxypropanoate
CID 118281719

Frequently Asked Questions

What is the IUPAC name of diethyl 2-ethyl-3-propan-2-ylbutanedioate?
The IUPAC name of diethyl 2-ethyl-3-propan-2-ylbutanedioate (CID 22639846) is diethyl 2-ethyl-3-propan-2-ylbutanedioate.
What is the SMILES notation for diethyl 2-ethyl-3-propan-2-ylbutanedioate?
The canonical SMILES for diethyl 2-ethyl-3-propan-2-ylbutanedioate is CCOC(=O)C(CC)C(C(=O)OCC)C(C)C.
What is the InChIKey of diethyl 2-ethyl-3-propan-2-ylbutanedioate?
The InChIKey is JHKBCCAFSWQGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-6-10(12(14)16-7-2)11(9(4)5)13(15)17-8-3/h9-11H,6-8H2,1-5H3.
What are the key properties of diethyl 2-ethyl-3-propan-2-ylbutanedioate?
diethyl 2-ethyl-3-propan-2-ylbutanedioate has a molecular weight of 244.33 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-ethyl-3-propan-2-ylbutanedioate is sourced from PubChem (CID 22639846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).