3-ethoxy-3-oxopropanoic acid chloride

C5H8ClO4- — CID 21107838

IUPAC3-ethoxy-3-oxopropanoic acid chloride
SMILESCCOC(=O)CC(=O)O.[Cl-]
InChIInChI=1S/C5H8O4.ClH/c1-2-9-5(8)3-4(6)7;/h2-3H2,1H3,(H,6,7);1H/p-1
InChIKeyNBKNFNAHFNVUOW-UHFFFAOYSA-M
MW167.57 g/mol
LogP-2.97
Rot. Bonds3

About 3-ethoxy-3-oxopropanoic acid chloride

3-ethoxy-3-oxopropanoic acid chloride (PubChem CID 21107838) has the molecular formula C5H8ClO4- and a molecular weight of 167.57 g/mol. Its IUPAC name is 3-ethoxy-3-oxopropanoic acid chloride.

Molecular Properties

Compound Name3-ethoxy-3-oxopropanoic acid chloride
PubChem CID21107838
Molecular FormulaC5H8ClO4-
Molecular Weight167.57 g/mol
Exact Mass167.01
IUPAC Name3-ethoxy-3-oxopropanoic acid chloride
SMILESCCOC(=O)CC(=O)O.[Cl-]
InChIInChI=1S/C5H8O4.ClH/c1-2-9-5(8)3-4(6)7;/h2-3H2,1H3,(H,6,7);1H/p-1
InChIKeyNBKNFNAHFNVUOW-UHFFFAOYSA-M
XLogP-2.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.57
LogP ≤ 5-2.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-ethoxy-3-oxopropanoic acid chloride 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

azane;3-ethoxy-3-oxopropanoic acid
CID 173322885
zinc 3-ethoxy-3-oxopropanoic acid
CID 24997498
3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate
CID 15707103
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
1-chloropentane;3-ethoxy-3-oxopropanoic acid
CID 174303485
3-(2-ethoxy-2-oxoethyl)peroxy-3-oxopropanoic acid
CID 87583890
potassium;diethyl propanedioate;sulfanide
CID 159289328
butane;diethyl propanedioate
CID 87110467
benzamide;3-ethoxy-3-oxopropanoic acid
CID 174904101
diethyl decanedioate;propanedioic acid
CID 174518023
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3-oxopropanoic acid chloride?
The IUPAC name of 3-ethoxy-3-oxopropanoic acid chloride (CID 21107838) is 3-ethoxy-3-oxopropanoic acid chloride.
What is the SMILES notation for 3-ethoxy-3-oxopropanoic acid chloride?
The canonical SMILES for 3-ethoxy-3-oxopropanoic acid chloride is CCOC(=O)CC(=O)O.[Cl-].
What is the InChIKey of 3-ethoxy-3-oxopropanoic acid chloride?
The InChIKey is NBKNFNAHFNVUOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8O4.ClH/c1-2-9-5(8)3-4(6)7;/h2-3H2,1H3,(H,6,7);1H/p-1.
What are the key properties of 3-ethoxy-3-oxopropanoic acid chloride?
3-ethoxy-3-oxopropanoic acid chloride has a molecular weight of 167.57 g/mol, XLogP of -2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3-oxopropanoic acid chloride is sourced from PubChem (CID 21107838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).