2-chloro-3-(2-methylbutan-2-yl)oxolane

C9H17ClO — CID 23124327

IUPAC2-chloro-3-(2-methylbutan-2-yl)oxolane
SMILESCCC(C)(C)C1CCOC1Cl
InChIInChI=1S/C9H17ClO/c1-4-9(2,3)7-5-6-11-8(7)10/h7-8H,4-6H2,1-3H3
InChIKeyYADNUJVRUZYSTA-UHFFFAOYSA-N
MW176.69 g/mol
LogP3.02
Rot. Bonds2

About 2-chloro-3-(2-methylbutan-2-yl)oxolane

2-chloro-3-(2-methylbutan-2-yl)oxolane (PubChem CID 23124327) has the molecular formula C9H17ClO and a molecular weight of 176.69 g/mol. Its IUPAC name is 2-chloro-3-(2-methylbutan-2-yl)oxolane.

Molecular Properties

Compound Name2-chloro-3-(2-methylbutan-2-yl)oxolane
PubChem CID23124327
Molecular FormulaC9H17ClO
Molecular Weight176.69 g/mol
Exact Mass176.10
IUPAC Name2-chloro-3-(2-methylbutan-2-yl)oxolane
SMILESCCC(C)(C)C1CCOC1Cl
InChIInChI=1S/C9H17ClO/c1-4-9(2,3)7-5-6-11-8(7)10/h7-8H,4-6H2,1-3H3
InChIKeyYADNUJVRUZYSTA-UHFFFAOYSA-N
XLogP3.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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 2-chloro-3-(2-methylbutan-2-yl)oxolane 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 2-chloro-3-(2-methylbutan-2-yl)oxolane?
The IUPAC name of 2-chloro-3-(2-methylbutan-2-yl)oxolane (CID 23124327) is 2-chloro-3-(2-methylbutan-2-yl)oxolane.
What is the SMILES notation for 2-chloro-3-(2-methylbutan-2-yl)oxolane?
The canonical SMILES for 2-chloro-3-(2-methylbutan-2-yl)oxolane is CCC(C)(C)C1CCOC1Cl.
What is the InChIKey of 2-chloro-3-(2-methylbutan-2-yl)oxolane?
The InChIKey is YADNUJVRUZYSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO/c1-4-9(2,3)7-5-6-11-8(7)10/h7-8H,4-6H2,1-3H3.
What are the key properties of 2-chloro-3-(2-methylbutan-2-yl)oxolane?
2-chloro-3-(2-methylbutan-2-yl)oxolane has a molecular weight of 176.69 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(2-methylbutan-2-yl)oxolane is sourced from PubChem (CID 23124327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).