2-chloro-3-ethoxy-3-oxopropan-1-olate

C5H8ClO3- — CID 58236158

IUPAC2-chloro-3-ethoxy-3-oxopropan-1-olate
SMILESCCOC(=O)C(Cl)C[O-]
InChIInChI=1S/C5H8ClO3/c1-2-9-5(8)4(6)3-7/h4H,2-3H2,1H3/q-1
InChIKeyIEXZYFCLSPHWHM-UHFFFAOYSA-N
MW151.57 g/mol
LogP-0.48
Rot. Bonds3

About 2-chloro-3-ethoxy-3-oxopropan-1-olate

2-chloro-3-ethoxy-3-oxopropan-1-olate (PubChem CID 58236158) has the molecular formula C5H8ClO3- and a molecular weight of 151.57 g/mol. Its IUPAC name is 2-chloro-3-ethoxy-3-oxopropan-1-olate.

Molecular Properties

Compound Name2-chloro-3-ethoxy-3-oxopropan-1-olate
PubChem CID58236158
Molecular FormulaC5H8ClO3-
Molecular Weight151.57 g/mol
Exact Mass151.02
IUPAC Name2-chloro-3-ethoxy-3-oxopropan-1-olate
SMILESCCOC(=O)C(Cl)C[O-]
InChIInChI=1S/C5H8ClO3/c1-2-9-5(8)4(6)3-7/h4H,2-3H2,1H3/q-1
InChIKeyIEXZYFCLSPHWHM-UHFFFAOYSA-N
XLogP-0.48
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.57
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-3-ethoxy-3-oxopropan-1-olate 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

diethyl (2S)-2-chlorobutanedioate
CID 45116938
3-chloro-4-ethoxy-4-oxobutanoic acid
CID 23366083
diethyl (2S,3R)-2,3-dichlorobutanedioate
CID 13402517
ethyl 2-chloro-2-hydroxyacetate
CID 19966506
diethyl 2-(1-chlorobutyl)propanedioate
CID 174722210
ethyl 2-chloro-4-oxooctanoate
CID 87728397
chloroform;ethyl acetate
CID 173213410
chloroform;ethyl acetate
CID 22063688
chloroform;ethyl acetate
CID 173321498
diethyl 2-(2,2-dichloroacetyl)propanedioate
CID 170782101
ethyl (2R)-2-(nitromethyl)-4-oxohexanoate
CID 177488469
ethyl 3-chloro-4-oxoheptanoate
CID 19735617

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-ethoxy-3-oxopropan-1-olate?
The IUPAC name of 2-chloro-3-ethoxy-3-oxopropan-1-olate (CID 58236158) is 2-chloro-3-ethoxy-3-oxopropan-1-olate.
What is the SMILES notation for 2-chloro-3-ethoxy-3-oxopropan-1-olate?
The canonical SMILES for 2-chloro-3-ethoxy-3-oxopropan-1-olate is CCOC(=O)C(Cl)C[O-].
What is the InChIKey of 2-chloro-3-ethoxy-3-oxopropan-1-olate?
The InChIKey is IEXZYFCLSPHWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClO3/c1-2-9-5(8)4(6)3-7/h4H,2-3H2,1H3/q-1.
What are the key properties of 2-chloro-3-ethoxy-3-oxopropan-1-olate?
2-chloro-3-ethoxy-3-oxopropan-1-olate has a molecular weight of 151.57 g/mol, XLogP of -0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-ethoxy-3-oxopropan-1-olate is sourced from PubChem (CID 58236158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).