ethyl 4,4-diethoxy-2-ethyl-3-oxobutanoate

C12H22O5 — CID 121011289

IUPACethyl 4,4-diethoxy-2-ethyl-3-oxobutanoate
SMILESCCOC(=O)C(CC)C(=O)C(OCC)OCC
InChIInChI=1S/C12H22O5/c1-5-9(11(14)15-6-2)10(13)12(16-7-3)17-8-4/h9,12H,5-8H2,1-4H3
InChIKeyUKVSAVLSJFKZMD-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.54
Rot. Bonds9

About ethyl 4,4-diethoxy-2-ethyl-3-oxobutanoate

ethyl 4,4-diethoxy-2-ethyl-3-oxobutanoate (PubChem CID 121011289) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is ethyl 4,4-diethoxy-2-ethyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4,4-diethoxy-2-ethyl-3-oxobutanoate
PubChem CID121011289
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Nameethyl 4,4-diethoxy-2-ethyl-3-oxobutanoate
SMILESCCOC(=O)C(CC)C(=O)C(OCC)OCC
InChIInChI=1S/C12H22O5/c1-5-9(11(14)15-6-2)10(13)12(16-7-3)17-8-4/h9,12H,5-8H2,1-4H3
InChIKeyUKVSAVLSJFKZMD-UHFFFAOYSA-N
XLogP1.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.54
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 ethyl 4,4-diethoxy-2-ethyl-3-oxobutanoate?
The IUPAC name of ethyl 4,4-diethoxy-2-ethyl-3-oxobutanoate (CID 121011289) is ethyl 4,4-diethoxy-2-ethyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4,4-diethoxy-2-ethyl-3-oxobutanoate?
The canonical SMILES for ethyl 4,4-diethoxy-2-ethyl-3-oxobutanoate is CCOC(=O)C(CC)C(=O)C(OCC)OCC.
What is the InChIKey of ethyl 4,4-diethoxy-2-ethyl-3-oxobutanoate?
The InChIKey is UKVSAVLSJFKZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-5-9(11(14)15-6-2)10(13)12(16-7-3)17-8-4/h9,12H,5-8H2,1-4H3.
What are the key properties of ethyl 4,4-diethoxy-2-ethyl-3-oxobutanoate?
ethyl 4,4-diethoxy-2-ethyl-3-oxobutanoate has a molecular weight of 246.30 g/mol, XLogP of 1.54, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-diethoxy-2-ethyl-3-oxobutanoate is sourced from PubChem (CID 121011289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).