methyl 4-ethoxy-3-oxobutanoate

C7H12O4 — CID 54303951

IUPACmethyl 4-ethoxy-3-oxobutanoate
SMILESCCOCC(=O)CC(=O)OC
InChIInChI=1S/C7H12O4/c1-3-11-5-6(8)4-7(9)10-2/h3-5H2,1-2H3
InChIKeySGEADHKTXGGOEZ-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.16
Rot. Bonds5

About methyl 4-ethoxy-3-oxobutanoate

methyl 4-ethoxy-3-oxobutanoate (PubChem CID 54303951) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is methyl 4-ethoxy-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-ethoxy-3-oxobutanoate
PubChem CID54303951
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Namemethyl 4-ethoxy-3-oxobutanoate
SMILESCCOCC(=O)CC(=O)OC
InChIInChI=1S/C7H12O4/c1-3-11-5-6(8)4-7(9)10-2/h3-5H2,1-2H3
InChIKeySGEADHKTXGGOEZ-UHFFFAOYSA-N
XLogP0.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.16
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-ethoxy-3-oxobutanoate?
The IUPAC name of methyl 4-ethoxy-3-oxobutanoate (CID 54303951) is methyl 4-ethoxy-3-oxobutanoate.
What is the SMILES notation for methyl 4-ethoxy-3-oxobutanoate?
The canonical SMILES for methyl 4-ethoxy-3-oxobutanoate is CCOCC(=O)CC(=O)OC.
What is the InChIKey of methyl 4-ethoxy-3-oxobutanoate?
The InChIKey is SGEADHKTXGGOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-3-11-5-6(8)4-7(9)10-2/h3-5H2,1-2H3.
What are the key properties of methyl 4-ethoxy-3-oxobutanoate?
methyl 4-ethoxy-3-oxobutanoate has a molecular weight of 160.17 g/mol, XLogP of 0.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethoxy-3-oxobutanoate is sourced from PubChem (CID 54303951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).