4-methoxy-4-oxobutanoate

C5H7O4- — CID 6930703

IUPAC4-methoxy-4-oxobutanoate
SMILESCOC(=O)CCC(=O)[O-]
InChIInChI=1S/C5H8O4/c1-9-5(8)3-2-4(6)7/h2-3H2,1H3,(H,6,7)/p-1
InChIKeyJDRMYOQETPMYQX-UHFFFAOYSA-M
MW131.11 g/mol
LogP-1.31
Rot. Bonds3

About 4-methoxy-4-oxobutanoate

4-methoxy-4-oxobutanoate (PubChem CID 6930703) has the molecular formula C5H7O4- and a molecular weight of 131.11 g/mol. Its IUPAC name is 4-methoxy-4-oxobutanoate.

Molecular Properties

Compound Name4-methoxy-4-oxobutanoate
PubChem CID6930703
Molecular FormulaC5H7O4-
Molecular Weight131.11 g/mol
Exact Mass131.03
IUPAC Name4-methoxy-4-oxobutanoate
SMILESCOC(=O)CCC(=O)[O-]
InChIInChI=1S/C5H8O4/c1-9-5(8)3-2-4(6)7/h2-3H2,1H3,(H,6,7)/p-1
InChIKeyJDRMYOQETPMYQX-UHFFFAOYSA-M
XLogP-1.31
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.11
LogP ≤ 5-1.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-methoxy-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

barium(2+);bis(18-methoxy-18-oxooctadecanoate)
CID 176892597
methyl 3-[(3-methoxy-3-oxopropyl)-methylarsanyl]propanoate
CID 13124175
dimethyl 2-oxopentanedioate
CID 25775
dimethyl 2-oxo(1,2,3,4,5-13C5)pentanedioate
CID 134715323
methyl 3-(3-methoxy-3-oxopropyl)germylpropanoate
CID 173417413
dimethyl 6,7-dioxododecanedioate
CID 71343651
methane;methyl 4-oxopentanoate
CID 157451764
methyl 4-oxopentanoate;propan-2-one
CID 102601184
methanol;4-methoxy-4-oxobutanoic acid
CID 91072132
disodium;butanedioate;methanol
CID 160588999
butanedioate;propanedioate
CID 18423363
bis(butanedioate);osmium(4+)
CID 159559487

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-oxobutanoate?
The IUPAC name of 4-methoxy-4-oxobutanoate (CID 6930703) is 4-methoxy-4-oxobutanoate.
What is the SMILES notation for 4-methoxy-4-oxobutanoate?
The canonical SMILES for 4-methoxy-4-oxobutanoate is COC(=O)CCC(=O)[O-].
What is the InChIKey of 4-methoxy-4-oxobutanoate?
The InChIKey is JDRMYOQETPMYQX-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8O4/c1-9-5(8)3-2-4(6)7/h2-3H2,1H3,(H,6,7)/p-1.
What are the key properties of 4-methoxy-4-oxobutanoate?
4-methoxy-4-oxobutanoate has a molecular weight of 131.11 g/mol, XLogP of -1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-oxobutanoate is sourced from PubChem (CID 6930703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).