4-(1-chloroethoxy)-4-oxobutanoic acid

C6H9ClO4 — CID 89397010

IUPAC4-(1-chloroethoxy)-4-oxobutanoic acid
SMILESCC(Cl)OC(=O)CCC(=O)O
InChIInChI=1S/C6H9ClO4/c1-4(7)11-6(10)3-2-5(8)9/h4H,2-3H2,1H3,(H,8,9)
InChIKeyPSYDJIUOFHSLES-UHFFFAOYSA-N
MW180.59 g/mol
LogP0.98
Rot. Bonds4

About 4-(1-chloroethoxy)-4-oxobutanoic acid

4-(1-chloroethoxy)-4-oxobutanoic acid (PubChem CID 89397010) has the molecular formula C6H9ClO4 and a molecular weight of 180.59 g/mol. Its IUPAC name is 4-(1-chloroethoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(1-chloroethoxy)-4-oxobutanoic acid
PubChem CID89397010
Molecular FormulaC6H9ClO4
Molecular Weight180.59 g/mol
Exact Mass180.02
IUPAC Name4-(1-chloroethoxy)-4-oxobutanoic acid
SMILESCC(Cl)OC(=O)CCC(=O)O
InChIInChI=1S/C6H9ClO4/c1-4(7)11-6(10)3-2-5(8)9/h4H,2-3H2,1H3,(H,8,9)
InChIKeyPSYDJIUOFHSLES-UHFFFAOYSA-N
XLogP0.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.59
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1,2-dihydroxypropoxy)-4-oxobutanoic acid
CID 87640198
4-[(2S)-2-(3-carboxypropanoyloxy)propoxy]-4-oxobutanoic acid
CID 118873147
4-(1-butan-2-yloxyethoxy)-4-oxobutanoic acid
CID 21454696
4-(4-methyl-3-oxopent-4-en-2-yl)oxy-4-oxobutanoic acid
CID 18388488
4-oxo-4-[1-(1-propan-2-yloxypropan-2-yloxy)propan-2-yloxy]butanoic acid
CID 87468625
20-O-tert-butyl 1-O-(1-chloroethyl) icosanedioate
CID 177224881
4-hex-5-yn-3-yloxy-4-oxobutanoic acid
CID 88616858
4-hexan-3-yloxy-4-oxobutanoic acid
CID 87375600
trisodium;4-[carboxy(hydroxy)methoxy]-4-oxobutanoic acid;hydride
CID 173363089
10-oxo-10-propan-2-yloxydecanoic acid
CID 10131064
[(1S)-1-chloroethyl] [(1R)-1-chloroethyl] carbonate
CID 124561868
methanol;4-methoxy-4-oxobutanoic acid
CID 91072132

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloroethoxy)-4-oxobutanoic acid?
The IUPAC name of 4-(1-chloroethoxy)-4-oxobutanoic acid (CID 89397010) is 4-(1-chloroethoxy)-4-oxobutanoic acid.
What is the SMILES notation for 4-(1-chloroethoxy)-4-oxobutanoic acid?
The canonical SMILES for 4-(1-chloroethoxy)-4-oxobutanoic acid is CC(Cl)OC(=O)CCC(=O)O.
What is the InChIKey of 4-(1-chloroethoxy)-4-oxobutanoic acid?
The InChIKey is PSYDJIUOFHSLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO4/c1-4(7)11-6(10)3-2-5(8)9/h4H,2-3H2,1H3,(H,8,9).
What are the key properties of 4-(1-chloroethoxy)-4-oxobutanoic acid?
4-(1-chloroethoxy)-4-oxobutanoic acid has a molecular weight of 180.59 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethoxy)-4-oxobutanoic acid is sourced from PubChem (CID 89397010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).