1-chloropentane;3-ethoxy-3-oxopropanoic acid

C10H19ClO4 — CID 174303485

IUPAC1-chloropentane;3-ethoxy-3-oxopropanoic acid
SMILESCCCCCCl.CCOC(=O)CC(=O)O
InChIInChI=1S/C5H11Cl.C5H8O4/c1-2-3-4-5-6;1-2-9-5(8)3-4(6)7/h2-5H2,1H3;2-3H2,1H3,(H,6,7)
InChIKeyGZCLWBQTUWTGDX-UHFFFAOYSA-N
MW238.71 g/mol
LogP2.44
Rot. Bonds6

About 1-chloropentane;3-ethoxy-3-oxopropanoic acid

1-chloropentane;3-ethoxy-3-oxopropanoic acid (PubChem CID 174303485) has the molecular formula C10H19ClO4 and a molecular weight of 238.71 g/mol. Its IUPAC name is 1-chloropentane;3-ethoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name1-chloropentane;3-ethoxy-3-oxopropanoic acid
PubChem CID174303485
Molecular FormulaC10H19ClO4
Molecular Weight238.71 g/mol
Exact Mass238.10
IUPAC Name1-chloropentane;3-ethoxy-3-oxopropanoic acid
SMILESCCCCCCl.CCOC(=O)CC(=O)O
InChIInChI=1S/C5H11Cl.C5H8O4/c1-2-3-4-5-6;1-2-9-5(8)3-4(6)7/h2-5H2,1H3;2-3H2,1H3,(H,6,7)
InChIKeyGZCLWBQTUWTGDX-UHFFFAOYSA-N
XLogP2.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-chloropentane;3-ethoxy-3-oxopropanoic acid 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

3-O-butyl 1-O-ethyl propanedioate;1-chloropentane
CID 174426420
1-chloropentane;7-ethoxy-7-oxoheptanoic acid
CID 175129053
1-chloropentane;8-ethoxy-8-oxooctanoic acid
CID 175130522
azane;3-ethoxy-3-oxopropanoic acid
CID 173322885
zinc 3-ethoxy-3-oxopropanoic acid
CID 24997498
3-ethoxy-3-oxopropanoic acid chloride
CID 21107838
3-butoxy-3-oxopropanoic acid
CID 21201188
4-ethoxy-4-oxobutanoic acid;hexane
CID 87078954
calcium;3-hexoxy-3-oxopropanoic acid;hydride
CID 174967959
calcium;hydride;3-oxo-3-undecoxypropanoic acid
CID 174967752
lithium;sodium;hydride;3-oxo-3-undecoxypropanoic acid
CID 174968836
butane;diethyl propanedioate
CID 87110467

Frequently Asked Questions

What is the IUPAC name of 1-chloropentane;3-ethoxy-3-oxopropanoic acid?
The IUPAC name of 1-chloropentane;3-ethoxy-3-oxopropanoic acid (CID 174303485) is 1-chloropentane;3-ethoxy-3-oxopropanoic acid.
What is the SMILES notation for 1-chloropentane;3-ethoxy-3-oxopropanoic acid?
The canonical SMILES for 1-chloropentane;3-ethoxy-3-oxopropanoic acid is CCCCCCl.CCOC(=O)CC(=O)O.
What is the InChIKey of 1-chloropentane;3-ethoxy-3-oxopropanoic acid?
The InChIKey is GZCLWBQTUWTGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11Cl.C5H8O4/c1-2-3-4-5-6;1-2-9-5(8)3-4(6)7/h2-5H2,1H3;2-3H2,1H3,(H,6,7).
What are the key properties of 1-chloropentane;3-ethoxy-3-oxopropanoic acid?
1-chloropentane;3-ethoxy-3-oxopropanoic acid has a molecular weight of 238.71 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentane;3-ethoxy-3-oxopropanoic acid is sourced from PubChem (CID 174303485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).