2-(2-methoxyethyl)-4-oxobutanoic acid

C7H12O4 — CID 141105257

IUPAC2-(2-methoxyethyl)-4-oxobutanoic acid
SMILESCOCCC(CC=O)C(=O)O
InChIInChI=1S/C7H12O4/c1-11-5-3-6(2-4-8)7(9)10/h4,6H,2-3,5H2,1H3,(H,9,10)
InChIKeyRJFSSAZJQFVSSZ-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.31
Rot. Bonds6

About 2-(2-methoxyethyl)-4-oxobutanoic acid

2-(2-methoxyethyl)-4-oxobutanoic acid (PubChem CID 141105257) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(2-methoxyethyl)-4-oxobutanoic acid
PubChem CID141105257
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name2-(2-methoxyethyl)-4-oxobutanoic acid
SMILESCOCCC(CC=O)C(=O)O
InChIInChI=1S/C7H12O4/c1-11-5-3-6(2-4-8)7(9)10/h4,6H,2-3,5H2,1H3,(H,9,10)
InChIKeyRJFSSAZJQFVSSZ-UHFFFAOYSA-N
XLogP0.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyethyl)butanedioic acid
CID 13255587
2-(aminomethyl)-4-methoxybutanoic acid;hydrochloride
CID 66545696
4-methoxy-2-(methylaminomethyl)butanoic acid
CID 117236960
2-(2-methoxyethyl)-8-methylnonanoic acid
CID 134561525
5-oxopentane-1,1,3-tricarboxylic acid
CID 158569860
3-ethyl-5-methoxypentanal
CID 130284598
6-methoxy-4-(2-methoxyethyl)-3-oxohexanoic acid
CID 174465837
2-[2-(2-methoxyethoxy)ethyl]butanedioic acid
CID 174998177
azane;4-methoxy-2-methylbutanoic acid
CID 174560200
4-methoxy-2-(phenoxymethyl)butanoic acid
CID 117236995
acetic acid;2-methoxyethyl hypochlorite
CID 174503241
2-(methoxymethyl)hex-5-enoic acid
CID 146545630

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-4-oxobutanoic acid?
The IUPAC name of 2-(2-methoxyethyl)-4-oxobutanoic acid (CID 141105257) is 2-(2-methoxyethyl)-4-oxobutanoic acid.
What is the SMILES notation for 2-(2-methoxyethyl)-4-oxobutanoic acid?
The canonical SMILES for 2-(2-methoxyethyl)-4-oxobutanoic acid is COCCC(CC=O)C(=O)O.
What is the InChIKey of 2-(2-methoxyethyl)-4-oxobutanoic acid?
The InChIKey is RJFSSAZJQFVSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-11-5-3-6(2-4-8)7(9)10/h4,6H,2-3,5H2,1H3,(H,9,10).
What are the key properties of 2-(2-methoxyethyl)-4-oxobutanoic acid?
2-(2-methoxyethyl)-4-oxobutanoic acid has a molecular weight of 160.17 g/mol, XLogP of 0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-4-oxobutanoic acid is sourced from PubChem (CID 141105257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).