3-butyl-2-chloro-4-methyloxolane

C9H17ClO — CID 23124399

IUPAC3-butyl-2-chloro-4-methyloxolane
SMILESCCCCC1C(C)COC1Cl
InChIInChI=1S/C9H17ClO/c1-3-4-5-8-7(2)6-11-9(8)10/h7-9H,3-6H2,1-2H3
InChIKeyHAJMVHJXZLVSBR-UHFFFAOYSA-N
MW176.69 g/mol
LogP3.02
Rot. Bonds3

About 3-butyl-2-chloro-4-methyloxolane

3-butyl-2-chloro-4-methyloxolane (PubChem CID 23124399) has the molecular formula C9H17ClO and a molecular weight of 176.69 g/mol. Its IUPAC name is 3-butyl-2-chloro-4-methyloxolane.

Molecular Properties

Compound Name3-butyl-2-chloro-4-methyloxolane
PubChem CID23124399
Molecular FormulaC9H17ClO
Molecular Weight176.69 g/mol
Exact Mass176.10
IUPAC Name3-butyl-2-chloro-4-methyloxolane
SMILESCCCCC1C(C)COC1Cl
InChIInChI=1S/C9H17ClO/c1-3-4-5-8-7(2)6-11-9(8)10/h7-9H,3-6H2,1-2H3
InChIKeyHAJMVHJXZLVSBR-UHFFFAOYSA-N
XLogP3.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.69
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-butyl-2-chloro-4-methyloxolane 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-butyl-2-chloro-4-methyloxolane?
The IUPAC name of 3-butyl-2-chloro-4-methyloxolane (CID 23124399) is 3-butyl-2-chloro-4-methyloxolane.
What is the SMILES notation for 3-butyl-2-chloro-4-methyloxolane?
The canonical SMILES for 3-butyl-2-chloro-4-methyloxolane is CCCCC1C(C)COC1Cl.
What is the InChIKey of 3-butyl-2-chloro-4-methyloxolane?
The InChIKey is HAJMVHJXZLVSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO/c1-3-4-5-8-7(2)6-11-9(8)10/h7-9H,3-6H2,1-2H3.
What are the key properties of 3-butyl-2-chloro-4-methyloxolane?
3-butyl-2-chloro-4-methyloxolane has a molecular weight of 176.69 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-chloro-4-methyloxolane is sourced from PubChem (CID 23124399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).