ethyl 4-(2-methoxy-2-oxoethoxy)-3-oxobutanoate

C9H14O6 — CID 13457217

IUPACethyl 4-(2-methoxy-2-oxoethoxy)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)COCC(=O)OC
InChIInChI=1S/C9H14O6/c1-3-15-8(11)4-7(10)5-14-6-9(12)13-2/h3-6H2,1-2H3
InChIKeyYTHKMJGBLOEWKB-UHFFFAOYSA-N
MW218.20 g/mol
LogP-0.30
Rot. Bonds7

About ethyl 4-(2-methoxy-2-oxoethoxy)-3-oxobutanoate

ethyl 4-(2-methoxy-2-oxoethoxy)-3-oxobutanoate (PubChem CID 13457217) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is ethyl 4-(2-methoxy-2-oxoethoxy)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2-methoxy-2-oxoethoxy)-3-oxobutanoate
PubChem CID13457217
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Nameethyl 4-(2-methoxy-2-oxoethoxy)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)COCC(=O)OC
InChIInChI=1S/C9H14O6/c1-3-15-8(11)4-7(10)5-14-6-9(12)13-2/h3-6H2,1-2H3
InChIKeyYTHKMJGBLOEWKB-UHFFFAOYSA-N
XLogP-0.30
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 4-ethoxy-3-oxobutanoate
CID 54303951
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
ethyl 2-ethoxyacetate;methyl 3-hydroxypropanoate
CID 174878404
ethyl 4-but-3-enoxy-3-oxobutanoate
CID 63890082
ethyl 2-(2-ethoxy-2-sulfanylideneethoxy)acetate
CID 86595203
ethyl 4-[(4-ethylphenyl)methoxy]-3-oxobutanoate
CID 18172568
ethyl 3-oxo-4-phosphonooxybutanoate
CID 132515992
diethyl propanedioate;ethane
CID 123991095
diethyl propanedioate;titanium
CID 174779178
2-(2-ethoxy-2-oxoethoxy)acetic acid
CID 11305696
ethyl 4-(3-methoxy-3-oxopropyl)sulfonyl-3-oxobutanoate
CID 64636908
4-O-ethyl 1-O-methyl butanedioate
CID 522068

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methoxy-2-oxoethoxy)-3-oxobutanoate?
The IUPAC name of ethyl 4-(2-methoxy-2-oxoethoxy)-3-oxobutanoate (CID 13457217) is ethyl 4-(2-methoxy-2-oxoethoxy)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(2-methoxy-2-oxoethoxy)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(2-methoxy-2-oxoethoxy)-3-oxobutanoate is CCOC(=O)CC(=O)COCC(=O)OC.
What is the InChIKey of ethyl 4-(2-methoxy-2-oxoethoxy)-3-oxobutanoate?
The InChIKey is YTHKMJGBLOEWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6/c1-3-15-8(11)4-7(10)5-14-6-9(12)13-2/h3-6H2,1-2H3.
What are the key properties of ethyl 4-(2-methoxy-2-oxoethoxy)-3-oxobutanoate?
ethyl 4-(2-methoxy-2-oxoethoxy)-3-oxobutanoate has a molecular weight of 218.20 g/mol, XLogP of -0.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methoxy-2-oxoethoxy)-3-oxobutanoate is sourced from PubChem (CID 13457217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).