2-ethyl-4-methoxy-4-oxobutanoate

C7H11O4- — CID 19842564

IUPAC2-ethyl-4-methoxy-4-oxobutanoate
SMILESCCC(CC(=O)OC)C(=O)[O-]
InChIInChI=1S/C7H12O4/c1-3-5(7(9)10)4-6(8)11-2/h5H,3-4H2,1-2H3,(H,9,10)/p-1
InChIKeyPWVXWINMUNAXMV-UHFFFAOYSA-M
MW159.16 g/mol
LogP-0.67
Rot. Bonds4

About 2-ethyl-4-methoxy-4-oxobutanoate

2-ethyl-4-methoxy-4-oxobutanoate (PubChem CID 19842564) has the molecular formula C7H11O4- and a molecular weight of 159.16 g/mol. Its IUPAC name is 2-ethyl-4-methoxy-4-oxobutanoate.

Molecular Properties

Compound Name2-ethyl-4-methoxy-4-oxobutanoate
PubChem CID19842564
Molecular FormulaC7H11O4-
Molecular Weight159.16 g/mol
Exact Mass159.07
IUPAC Name2-ethyl-4-methoxy-4-oxobutanoate
SMILESCCC(CC(=O)OC)C(=O)[O-]
InChIInChI=1S/C7H12O4/c1-3-5(7(9)10)4-6(8)11-2/h5H,3-4H2,1-2H3,(H,9,10)/p-1
InChIKeyPWVXWINMUNAXMV-UHFFFAOYSA-M
XLogP-0.67
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.16
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

trimethyl hexane-1,2,4-tricarboxylate
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dipotassium;2-ethylbutanedioate
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lithium 2-ethylbutanoate
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tris(2-ethylbutanoate);niobium(3+)
CID 173096666
2-(2-methoxy-2-oxoethyl)-4-oxopentanedioic acid
CID 44568199
sodium 2-ethyl-6-methoxy-5-methyl-6-oxohexanoate
CID 22892683
sodium 2-(hydroxymethyl)butanoate
CID 23711714
methyl 3-sulfamoylpentanoate
CID 146609728
methyl (3R)-3-amino-4-ethylhexanoate
CID 104941142
methyl 3-(aminomethyl)pentanoate
CID 66099134
2-ethylbutanoate;3-methoxypropylazanium
CID 142715460
methyl 3-piperidin-1-ylpentanoate
CID 14178339

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methoxy-4-oxobutanoate?
The IUPAC name of 2-ethyl-4-methoxy-4-oxobutanoate (CID 19842564) is 2-ethyl-4-methoxy-4-oxobutanoate.
What is the SMILES notation for 2-ethyl-4-methoxy-4-oxobutanoate?
The canonical SMILES for 2-ethyl-4-methoxy-4-oxobutanoate is CCC(CC(=O)OC)C(=O)[O-].
What is the InChIKey of 2-ethyl-4-methoxy-4-oxobutanoate?
The InChIKey is PWVXWINMUNAXMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12O4/c1-3-5(7(9)10)4-6(8)11-2/h5H,3-4H2,1-2H3,(H,9,10)/p-1.
What are the key properties of 2-ethyl-4-methoxy-4-oxobutanoate?
2-ethyl-4-methoxy-4-oxobutanoate has a molecular weight of 159.16 g/mol, XLogP of -0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methoxy-4-oxobutanoate is sourced from PubChem (CID 19842564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).