tert-butyl 4,4-diethoxy-3-oxobutanoate

C12H22O5 — CID 86210404

IUPACtert-butyl 4,4-diethoxy-3-oxobutanoate
SMILESCCOC(OCC)C(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H22O5/c1-6-15-11(16-7-2)9(13)8-10(14)17-12(3,4)5/h11H,6-8H2,1-5H3
InChIKeyIYRUJOIRANSFTJ-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.69
Rot. Bonds7

About tert-butyl 4,4-diethoxy-3-oxobutanoate

tert-butyl 4,4-diethoxy-3-oxobutanoate (PubChem CID 86210404) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is tert-butyl 4,4-diethoxy-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4,4-diethoxy-3-oxobutanoate
PubChem CID86210404
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Nametert-butyl 4,4-diethoxy-3-oxobutanoate
SMILESCCOC(OCC)C(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H22O5/c1-6-15-11(16-7-2)9(13)8-10(14)17-12(3,4)5/h11H,6-8H2,1-5H3
InChIKeyIYRUJOIRANSFTJ-UHFFFAOYSA-N
XLogP1.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.69
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-diethoxy-3-oxobutanoate?
The IUPAC name of tert-butyl 4,4-diethoxy-3-oxobutanoate (CID 86210404) is tert-butyl 4,4-diethoxy-3-oxobutanoate.
What is the SMILES notation for tert-butyl 4,4-diethoxy-3-oxobutanoate?
The canonical SMILES for tert-butyl 4,4-diethoxy-3-oxobutanoate is CCOC(OCC)C(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4,4-diethoxy-3-oxobutanoate?
The InChIKey is IYRUJOIRANSFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-6-15-11(16-7-2)9(13)8-10(14)17-12(3,4)5/h11H,6-8H2,1-5H3.
What are the key properties of tert-butyl 4,4-diethoxy-3-oxobutanoate?
tert-butyl 4,4-diethoxy-3-oxobutanoate has a molecular weight of 246.30 g/mol, XLogP of 1.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-diethoxy-3-oxobutanoate is sourced from PubChem (CID 86210404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).