2,2-dimethoxyethyl 3-oxobutanoate

C8H14O5 — CID 158140754

IUPAC2,2-dimethoxyethyl 3-oxobutanoate
SMILESCOC(COC(=O)CC(C)=O)OC
InChIInChI=1S/C8H14O5/c1-6(9)4-7(10)13-5-8(11-2)12-3/h8H,4-5H2,1-3H3
InChIKeyYOZDJMDPBGAYRG-UHFFFAOYSA-N
MW190.19 g/mol
LogP0.13
Rot. Bonds6

About 2,2-dimethoxyethyl 3-oxobutanoate

2,2-dimethoxyethyl 3-oxobutanoate (PubChem CID 158140754) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is 2,2-dimethoxyethyl 3-oxobutanoate.

Molecular Properties

Compound Name2,2-dimethoxyethyl 3-oxobutanoate
PubChem CID158140754
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name2,2-dimethoxyethyl 3-oxobutanoate
SMILESCOC(COC(=O)CC(C)=O)OC
InChIInChI=1S/C8H14O5/c1-6(9)4-7(10)13-5-8(11-2)12-3/h8H,4-5H2,1-3H3
InChIKeyYOZDJMDPBGAYRG-UHFFFAOYSA-N
XLogP0.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2-dimethoxyethyl 3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(2,2-dimethoxyethyl) pentanedioate
CID 88691343
(2S)-2-amino-3-(3-oxobutanoyloxy)propanoic acid
CID 14218610
[2-hydroxy-3-[2-hydroxy-3-(3-oxobutanoyloxy)propoxy]propyl] 3-oxobutanoate
CID 166042040
2,2-dibutoxyethyl 3-oxobutanoate;gallane
CID 173113386
methane;methoxymethyl 3-oxobutanoate
CID 158766940
2,2-dimethoxyethyl 2-methylpropanoate
CID 86008683
(2,3-dihydroxy-4-methylpent-3-enyl) 3-oxobutanoate
CID 118077612
2,2-dimethoxyethyl 2-hydroxypropanoate
CID 151767875
[2-methyl-3-(3-oxobutanoylperoxy)propyl] 3-oxobutanoate
CID 174928677
CID 172760784
CID 172760784
1,3-bis(3-oxobutanoyloxy)propan-2-yl 3-methylbutanoate
CID 122551542
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxyethyl 3-oxobutanoate?
The IUPAC name of 2,2-dimethoxyethyl 3-oxobutanoate (CID 158140754) is 2,2-dimethoxyethyl 3-oxobutanoate.
What is the SMILES notation for 2,2-dimethoxyethyl 3-oxobutanoate?
The canonical SMILES for 2,2-dimethoxyethyl 3-oxobutanoate is COC(COC(=O)CC(C)=O)OC.
What is the InChIKey of 2,2-dimethoxyethyl 3-oxobutanoate?
The InChIKey is YOZDJMDPBGAYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5/c1-6(9)4-7(10)13-5-8(11-2)12-3/h8H,4-5H2,1-3H3.
What are the key properties of 2,2-dimethoxyethyl 3-oxobutanoate?
2,2-dimethoxyethyl 3-oxobutanoate has a molecular weight of 190.19 g/mol, XLogP of 0.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxyethyl 3-oxobutanoate is sourced from PubChem (CID 158140754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).