4-chloro-3-ethyloxane

C7H13ClO — CID 13087289

IUPAC4-chloro-3-ethyloxane
SMILESCCC1COCCC1Cl
InChIInChI=1S/C7H13ClO/c1-2-6-5-9-4-3-7(6)8/h6-7H,2-5H2,1H3
InChIKeyWBPAXAOOGJTRLF-UHFFFAOYSA-N
MW148.63 g/mol
LogP2.04
Rot. Bonds1

About 4-chloro-3-ethyloxane

4-chloro-3-ethyloxane (PubChem CID 13087289) has the molecular formula C7H13ClO and a molecular weight of 148.63 g/mol. Its IUPAC name is 4-chloro-3-ethyloxane.

Molecular Properties

Compound Name4-chloro-3-ethyloxane
PubChem CID13087289
Molecular FormulaC7H13ClO
Molecular Weight148.63 g/mol
Exact Mass148.07
IUPAC Name4-chloro-3-ethyloxane
SMILESCCC1COCCC1Cl
InChIInChI=1S/C7H13ClO/c1-2-6-5-9-4-3-7(6)8/h6-7H,2-5H2,1H3
InChIKeyWBPAXAOOGJTRLF-UHFFFAOYSA-N
XLogP2.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.63
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-chloro-3-ethyloxane 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 4-chloro-3-ethyloxane?
The IUPAC name of 4-chloro-3-ethyloxane (CID 13087289) is 4-chloro-3-ethyloxane.
What is the SMILES notation for 4-chloro-3-ethyloxane?
The canonical SMILES for 4-chloro-3-ethyloxane is CCC1COCCC1Cl.
What is the InChIKey of 4-chloro-3-ethyloxane?
The InChIKey is WBPAXAOOGJTRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO/c1-2-6-5-9-4-3-7(6)8/h6-7H,2-5H2,1H3.
What are the key properties of 4-chloro-3-ethyloxane?
4-chloro-3-ethyloxane has a molecular weight of 148.63 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-ethyloxane is sourced from PubChem (CID 13087289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).