3-(2-chloroethoxy)propan-1-ol

C5H11ClO2 — CID 12706163

IUPAC3-(2-chloroethoxy)propan-1-ol
SMILESOCCCOCCCl
InChIInChI=1S/C5H11ClO2/c6-2-5-8-4-1-3-7/h7H,1-5H2
InChIKeyRTYZTARCKASTTM-UHFFFAOYSA-N
MW138.59 g/mol
LogP0.62
Rot. Bonds5

About 3-(2-chloroethoxy)propan-1-ol

3-(2-chloroethoxy)propan-1-ol (PubChem CID 12706163) has the molecular formula C5H11ClO2 and a molecular weight of 138.59 g/mol. Its IUPAC name is 3-(2-chloroethoxy)propan-1-ol.

Molecular Properties

Compound Name3-(2-chloroethoxy)propan-1-ol
PubChem CID12706163
Molecular FormulaC5H11ClO2
Molecular Weight138.59 g/mol
Exact Mass138.04
IUPAC Name3-(2-chloroethoxy)propan-1-ol
SMILESOCCCOCCCl
InChIInChI=1S/C5H11ClO2/c6-2-5-8-4-1-3-7/h7H,1-5H2
InChIKeyRTYZTARCKASTTM-UHFFFAOYSA-N
XLogP0.62
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.59
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2-chloroethoxy)propan-1-ol 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 3-(2-chloroethoxy)propan-1-ol?
The IUPAC name of 3-(2-chloroethoxy)propan-1-ol (CID 12706163) is 3-(2-chloroethoxy)propan-1-ol.
What is the SMILES notation for 3-(2-chloroethoxy)propan-1-ol?
The canonical SMILES for 3-(2-chloroethoxy)propan-1-ol is OCCCOCCCl.
What is the InChIKey of 3-(2-chloroethoxy)propan-1-ol?
The InChIKey is RTYZTARCKASTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11ClO2/c6-2-5-8-4-1-3-7/h7H,1-5H2.
What are the key properties of 3-(2-chloroethoxy)propan-1-ol?
3-(2-chloroethoxy)propan-1-ol has a molecular weight of 138.59 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethoxy)propan-1-ol is sourced from PubChem (CID 12706163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).