methyl 4,4-diethoxy-3-methyl-2-oxobutanoate

C10H18O5 — CID 115480798

IUPACmethyl 4,4-diethoxy-3-methyl-2-oxobutanoate
SMILESCCOC(OCC)C(C)C(=O)C(=O)OC
InChIInChI=1S/C10H18O5/c1-5-14-10(15-6-2)7(3)8(11)9(12)13-4/h7,10H,5-6H2,1-4H3
InChIKeyIQPZDZWIBFWSPH-UHFFFAOYSA-N
MW218.25 g/mol
LogP0.76
Rot. Bonds7

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

methyl 4,4-diethoxy-3-methyl-2-oxobutanoate (PubChem CID 115480798) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is methyl 4,4-diethoxy-3-methyl-2-oxobutanoate.

Molecular Properties

Compound Namemethyl 4,4-diethoxy-3-methyl-2-oxobutanoate
PubChem CID115480798
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Namemethyl 4,4-diethoxy-3-methyl-2-oxobutanoate
SMILESCCOC(OCC)C(C)C(=O)C(=O)OC
InChIInChI=1S/C10H18O5/c1-5-14-10(15-6-2)7(3)8(11)9(12)13-4/h7,10H,5-6H2,1-4H3
InChIKeyIQPZDZWIBFWSPH-UHFFFAOYSA-N
XLogP0.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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 methyl 4,4-diethoxy-3-methyl-2-oxobutanoate?
The IUPAC name of methyl 4,4-diethoxy-3-methyl-2-oxobutanoate (CID 115480798) is methyl 4,4-diethoxy-3-methyl-2-oxobutanoate.
What is the SMILES notation for methyl 4,4-diethoxy-3-methyl-2-oxobutanoate?
The canonical SMILES for methyl 4,4-diethoxy-3-methyl-2-oxobutanoate is CCOC(OCC)C(C)C(=O)C(=O)OC.
What is the InChIKey of methyl 4,4-diethoxy-3-methyl-2-oxobutanoate?
The InChIKey is IQPZDZWIBFWSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5/c1-5-14-10(15-6-2)7(3)8(11)9(12)13-4/h7,10H,5-6H2,1-4H3.
What are the key properties of methyl 4,4-diethoxy-3-methyl-2-oxobutanoate?
methyl 4,4-diethoxy-3-methyl-2-oxobutanoate has a molecular weight of 218.25 g/mol, XLogP of 0.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-diethoxy-3-methyl-2-oxobutanoate is sourced from PubChem (CID 115480798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).