ethyl 4-chloro-3-(1-ethoxyethoxy)butanoate

C10H19ClO4 — CID 138654225

IUPACethyl 4-chloro-3-(1-ethoxyethoxy)butanoate
SMILESCCOC(=O)CC(CCl)OC(C)OCC
InChIInChI=1S/C10H19ClO4/c1-4-13-8(3)15-9(7-11)6-10(12)14-5-2/h8-9H,4-7H2,1-3H3
InChIKeyQLXOXWATKPQQEM-UHFFFAOYSA-N
MW238.71 g/mol
LogP1.95
Rot. Bonds8

About ethyl 4-chloro-3-(1-ethoxyethoxy)butanoate

ethyl 4-chloro-3-(1-ethoxyethoxy)butanoate (PubChem CID 138654225) has the molecular formula C10H19ClO4 and a molecular weight of 238.71 g/mol. Its IUPAC name is ethyl 4-chloro-3-(1-ethoxyethoxy)butanoate.

Molecular Properties

Compound Nameethyl 4-chloro-3-(1-ethoxyethoxy)butanoate
PubChem CID138654225
Molecular FormulaC10H19ClO4
Molecular Weight238.71 g/mol
Exact Mass238.10
IUPAC Nameethyl 4-chloro-3-(1-ethoxyethoxy)butanoate
SMILESCCOC(=O)CC(CCl)OC(C)OCC
InChIInChI=1S/C10H19ClO4/c1-4-13-8(3)15-9(7-11)6-10(12)14-5-2/h8-9H,4-7H2,1-3H3
InChIKeyQLXOXWATKPQQEM-UHFFFAOYSA-N
XLogP1.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 175973477
CID 175973477
ethyl (3R,5S)-6-chloro-3,5-dimethoxyhexanoate
CID 141443052
ethyl 5-(1-ethoxyethoxy)decanoate
CID 155100374
1-(1-ethoxyethoxy)ethyl carbamate
CID 175609517
1,1-diethoxyethane;ethyl 4-oxopentanoate
CID 139559403
ethyl 5-bromo-3-ethoxypentanoate
CID 54485200
dimethyl (2R)-2-(1-ethoxyethoxy)butanedioate
CID 101043631
dimethyl (2R)-2-[(1S)-1-ethoxyethoxy]butanedioate
CID 129407052
CID 175973485
CID 175973485
ethyl (3R,4S)-3-chloro-4-hydroxypentanoate
CID 15936348
carbonic acid;1,1-diethoxyethane
CID 87827362
ethyl 2-chloroacetate
CID 7751

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-3-(1-ethoxyethoxy)butanoate?
The IUPAC name of ethyl 4-chloro-3-(1-ethoxyethoxy)butanoate (CID 138654225) is ethyl 4-chloro-3-(1-ethoxyethoxy)butanoate.
What is the SMILES notation for ethyl 4-chloro-3-(1-ethoxyethoxy)butanoate?
The canonical SMILES for ethyl 4-chloro-3-(1-ethoxyethoxy)butanoate is CCOC(=O)CC(CCl)OC(C)OCC.
What is the InChIKey of ethyl 4-chloro-3-(1-ethoxyethoxy)butanoate?
The InChIKey is QLXOXWATKPQQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClO4/c1-4-13-8(3)15-9(7-11)6-10(12)14-5-2/h8-9H,4-7H2,1-3H3.
What are the key properties of ethyl 4-chloro-3-(1-ethoxyethoxy)butanoate?
ethyl 4-chloro-3-(1-ethoxyethoxy)butanoate has a molecular weight of 238.71 g/mol, XLogP of 1.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-3-(1-ethoxyethoxy)butanoate is sourced from PubChem (CID 138654225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).