1-O-ethyl 4-O-methyl 2-methoxy-3-oxobutanedioate

C8H12O6 — CID 141414463

IUPAC1-O-ethyl 4-O-methyl 2-methoxy-3-oxobutanedioate
SMILESCCOC(=O)C(OC)C(=O)C(=O)OC
InChIInChI=1S/C8H12O6/c1-4-14-8(11)6(12-2)5(9)7(10)13-3/h6H,4H2,1-3H3
InChIKeyZHSHCWVUQUBZHX-UHFFFAOYSA-N
MW204.18 g/mol
LogP-0.69
Rot. Bonds5

About 1-O-ethyl 4-O-methyl 2-methoxy-3-oxobutanedioate

1-O-ethyl 4-O-methyl 2-methoxy-3-oxobutanedioate (PubChem CID 141414463) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl 2-methoxy-3-oxobutanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl 2-methoxy-3-oxobutanedioate
PubChem CID141414463
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name1-O-ethyl 4-O-methyl 2-methoxy-3-oxobutanedioate
SMILESCCOC(=O)C(OC)C(=O)C(=O)OC
InChIInChI=1S/C8H12O6/c1-4-14-8(11)6(12-2)5(9)7(10)13-3/h6H,4H2,1-3H3
InChIKeyZHSHCWVUQUBZHX-UHFFFAOYSA-N
XLogP-0.69
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-0.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-methoxy-3-oxobutanedioate
CID 3029623
1-O-ethyl 3-O-methyl (2S)-2-methoxypropanedioate
CID 97304780
1-O-ethyl 4-O-methyl 3-oxo-2-tetradecylbutanedioate
CID 10872349
1-O-ethyl 3-O-methyl 2-oxopropanedioate
CID 547672
ethyl 2-methoxybutanoate
CID 59767959
ethyl 2-(phosphanylamino)pentanoate
CID 59113606
ethyl 2-methoxypropanoate;2-methoxypropanoic acid
CID 161483069
dimethyl 2-(1-ethoxy-1-oxopropan-2-yl)oxyiminopropanedioate
CID 23239497
CID 175269376
CID 175269376
diethyl carbonate;dimethyl carbonate;ethyl methyl carbonate
CID 87546918
ethanol;ethyl methyl carbonate
CID 161101393
methyl (2R)-2-methoxypentanoate
CID 30403288

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl 2-methoxy-3-oxobutanedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl 2-methoxy-3-oxobutanedioate (CID 141414463) is 1-O-ethyl 4-O-methyl 2-methoxy-3-oxobutanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl 2-methoxy-3-oxobutanedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl 2-methoxy-3-oxobutanedioate is CCOC(=O)C(OC)C(=O)C(=O)OC.
What is the InChIKey of 1-O-ethyl 4-O-methyl 2-methoxy-3-oxobutanedioate?
The InChIKey is ZHSHCWVUQUBZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O6/c1-4-14-8(11)6(12-2)5(9)7(10)13-3/h6H,4H2,1-3H3.
What are the key properties of 1-O-ethyl 4-O-methyl 2-methoxy-3-oxobutanedioate?
1-O-ethyl 4-O-methyl 2-methoxy-3-oxobutanedioate has a molecular weight of 204.18 g/mol, XLogP of -0.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl 2-methoxy-3-oxobutanedioate is sourced from PubChem (CID 141414463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).