ethyl 4-chloro-4-(2-methylphenoxy)butanoate

C13H17ClO3 — CID 139512707

IUPACethyl 4-chloro-4-(2-methylphenoxy)butanoate
SMILESCCOC(=O)CCC(Cl)Oc1ccccc1C
InChIInChI=1S/C13H17ClO3/c1-3-16-13(15)9-8-12(14)17-11-7-5-4-6-10(11)2/h4-7,12H,3,8-9H2,1-2H3
InChIKeyDUEHBWFKKNFVMC-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.28
Rot. Bonds6

About ethyl 4-chloro-4-(2-methylphenoxy)butanoate

ethyl 4-chloro-4-(2-methylphenoxy)butanoate (PubChem CID 139512707) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is ethyl 4-chloro-4-(2-methylphenoxy)butanoate.

Molecular Properties

Compound Nameethyl 4-chloro-4-(2-methylphenoxy)butanoate
PubChem CID139512707
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Nameethyl 4-chloro-4-(2-methylphenoxy)butanoate
SMILESCCOC(=O)CCC(Cl)Oc1ccccc1C
InChIInChI=1S/C13H17ClO3/c1-3-16-13(15)9-8-12(14)17-11-7-5-4-6-10(11)2/h4-7,12H,3,8-9H2,1-2H3
InChIKeyDUEHBWFKKNFVMC-UHFFFAOYSA-N
XLogP3.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-chloro-4-(2-methylphenoxy)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-4-(2-methylphenoxy)butanoate?
The IUPAC name of ethyl 4-chloro-4-(2-methylphenoxy)butanoate (CID 139512707) is ethyl 4-chloro-4-(2-methylphenoxy)butanoate.
What is the SMILES notation for ethyl 4-chloro-4-(2-methylphenoxy)butanoate?
The canonical SMILES for ethyl 4-chloro-4-(2-methylphenoxy)butanoate is CCOC(=O)CCC(Cl)Oc1ccccc1C.
What is the InChIKey of ethyl 4-chloro-4-(2-methylphenoxy)butanoate?
The InChIKey is DUEHBWFKKNFVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-3-16-13(15)9-8-12(14)17-11-7-5-4-6-10(11)2/h4-7,12H,3,8-9H2,1-2H3.
What are the key properties of ethyl 4-chloro-4-(2-methylphenoxy)butanoate?
ethyl 4-chloro-4-(2-methylphenoxy)butanoate has a molecular weight of 256.73 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-4-(2-methylphenoxy)butanoate is sourced from PubChem (CID 139512707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).