3-chloro-4-ethoxy-4-oxobutanoic acid

C6H9ClO4 — CID 23366083

IUPAC3-chloro-4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)C(Cl)CC(=O)O
InChIInChI=1S/C6H9ClO4/c1-2-11-6(10)4(7)3-5(8)9/h4H,2-3H2,1H3,(H,8,9)
InChIKeyYABCVSCFZRHHFN-UHFFFAOYSA-N
MW180.59 g/mol
LogP0.63
Rot. Bonds4

About 3-chloro-4-ethoxy-4-oxobutanoic acid

3-chloro-4-ethoxy-4-oxobutanoic acid (PubChem CID 23366083) has the molecular formula C6H9ClO4 and a molecular weight of 180.59 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name3-chloro-4-ethoxy-4-oxobutanoic acid
PubChem CID23366083
Molecular FormulaC6H9ClO4
Molecular Weight180.59 g/mol
Exact Mass180.02
IUPAC Name3-chloro-4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)C(Cl)CC(=O)O
InChIInChI=1S/C6H9ClO4/c1-2-11-6(10)4(7)3-5(8)9/h4H,2-3H2,1H3,(H,8,9)
InChIKeyYABCVSCFZRHHFN-UHFFFAOYSA-N
XLogP0.63
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 ≤ 50.63
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

diethyl (2S)-2-chlorobutanedioate
CID 45116938
ethyl 2-chloro-4-oxooctanoate
CID 87728397
2-chloro-3-ethoxy-3-oxopropan-1-olate
CID 58236158
ethane;4-ethoxy-3-methyl-4-oxobutanoic acid
CID 122506118
6-ethoxy-3,4-bis(ethoxycarbonyl)-6-oxohexanoic acid
CID 18705246
4,4,4-trichloro-3-ethoxycarbonylbutanoic acid
CID 174430485
diethyl (2S,3R)-2,3-dichlorobutanedioate
CID 13402517
ethyl 2-chloro-2-hydroxyacetate
CID 19966506
5-ethoxy-3-hydroxy-4-methyl-5-oxopentanoic acid
CID 87648093
(3R)-4-ethoxy-4-oxo-3-phenylbutanoic acid
CID 2276730
ethyl (Z)-2,6-dichloro-4-phenylhex-4-enoate
CID 56956936
3-ethoxycarbonylpent-4-enoic acid
CID 174635447

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethoxy-4-oxobutanoic acid?
The IUPAC name of 3-chloro-4-ethoxy-4-oxobutanoic acid (CID 23366083) is 3-chloro-4-ethoxy-4-oxobutanoic acid.
What is the SMILES notation for 3-chloro-4-ethoxy-4-oxobutanoic acid?
The canonical SMILES for 3-chloro-4-ethoxy-4-oxobutanoic acid is CCOC(=O)C(Cl)CC(=O)O.
What is the InChIKey of 3-chloro-4-ethoxy-4-oxobutanoic acid?
The InChIKey is YABCVSCFZRHHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO4/c1-2-11-6(10)4(7)3-5(8)9/h4H,2-3H2,1H3,(H,8,9).
What are the key properties of 3-chloro-4-ethoxy-4-oxobutanoic acid?
3-chloro-4-ethoxy-4-oxobutanoic acid has a molecular weight of 180.59 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethoxy-4-oxobutanoic acid is sourced from PubChem (CID 23366083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).