methyl 2-ethoxy-2-ethyl-3-oxobutanoate

C9H16O4 — CID 174889693

IUPACmethyl 2-ethoxy-2-ethyl-3-oxobutanoate
SMILESCCOC(CC)(C(C)=O)C(=O)OC
InChIInChI=1S/C9H16O4/c1-5-9(7(3)10,13-6-2)8(11)12-4/h5-6H2,1-4H3
InChIKeyNGDWYCXDLVNUHZ-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.93
Rot. Bonds5

About methyl 2-ethoxy-2-ethyl-3-oxobutanoate

methyl 2-ethoxy-2-ethyl-3-oxobutanoate (PubChem CID 174889693) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is methyl 2-ethoxy-2-ethyl-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-ethoxy-2-ethyl-3-oxobutanoate
PubChem CID174889693
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Namemethyl 2-ethoxy-2-ethyl-3-oxobutanoate
SMILESCCOC(CC)(C(C)=O)C(=O)OC
InChIInChI=1S/C9H16O4/c1-5-9(7(3)10,13-6-2)8(11)12-4/h5-6H2,1-4H3
InChIKeyNGDWYCXDLVNUHZ-UHFFFAOYSA-N
XLogP0.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-ethoxy-2-ethyl-3-oxobutanoate
CID 6420926
ethyl 2-butoxy-2-ethyl-3-oxobutanoate
CID 174929475
(2R)-2-methoxycarbonyl-2-(methoxymethoxy)butanoic acid
CID 131850045
methyl (2S)-2-ethyl-2-methyl-3-oxobutanoate
CID 131227877
(3S)-3-ethoxy-3-methoxybutan-2-one
CID 89113012
tert-butyl 2-acetyloxy-2-ethyl-3-oxobutanoate
CID 22559387
methyl 2-acetyl-2-hydroxy-3-oxobutanoate
CID 59771908
dimethyl 2-ethyl-2-(2-methylprop-2-enyl)propanedioate
CID 59309466
ethyl 2-ethoxy-2-methylbutanoate
CID 21285842
methane;methyl 2-ethyl-2,3,3-trimethylpentanoate
CID 161314197
methane;methyl 2,2-dimethylbutanoate
CID 161256043
methyl 2,4-diethyl-4-methyl-2-(2-methylbutan-2-yl)hexanoate
CID 121299130

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethoxy-2-ethyl-3-oxobutanoate?
The IUPAC name of methyl 2-ethoxy-2-ethyl-3-oxobutanoate (CID 174889693) is methyl 2-ethoxy-2-ethyl-3-oxobutanoate.
What is the SMILES notation for methyl 2-ethoxy-2-ethyl-3-oxobutanoate?
The canonical SMILES for methyl 2-ethoxy-2-ethyl-3-oxobutanoate is CCOC(CC)(C(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-ethoxy-2-ethyl-3-oxobutanoate?
The InChIKey is NGDWYCXDLVNUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-5-9(7(3)10,13-6-2)8(11)12-4/h5-6H2,1-4H3.
What are the key properties of methyl 2-ethoxy-2-ethyl-3-oxobutanoate?
methyl 2-ethoxy-2-ethyl-3-oxobutanoate has a molecular weight of 188.22 g/mol, XLogP of 0.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethoxy-2-ethyl-3-oxobutanoate is sourced from PubChem (CID 174889693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).