2-chloro-4-ethyl-3-(3-methylbutyl)oxolane

C11H21ClO — CID 23124376

IUPAC2-chloro-4-ethyl-3-(3-methylbutyl)oxolane
SMILESCCC1COC(Cl)C1CCC(C)C
InChIInChI=1S/C11H21ClO/c1-4-9-7-13-11(12)10(9)6-5-8(2)3/h8-11H,4-7H2,1-3H3
InChIKeyKONTZWJZEITBLX-UHFFFAOYSA-N
MW204.74 g/mol
LogP3.66
Rot. Bonds4

About 2-chloro-4-ethyl-3-(3-methylbutyl)oxolane

2-chloro-4-ethyl-3-(3-methylbutyl)oxolane (PubChem CID 23124376) has the molecular formula C11H21ClO and a molecular weight of 204.74 g/mol. Its IUPAC name is 2-chloro-4-ethyl-3-(3-methylbutyl)oxolane.

Molecular Properties

Compound Name2-chloro-4-ethyl-3-(3-methylbutyl)oxolane
PubChem CID23124376
Molecular FormulaC11H21ClO
Molecular Weight204.74 g/mol
Exact Mass204.13
IUPAC Name2-chloro-4-ethyl-3-(3-methylbutyl)oxolane
SMILESCCC1COC(Cl)C1CCC(C)C
InChIInChI=1S/C11H21ClO/c1-4-9-7-13-11(12)10(9)6-5-8(2)3/h8-11H,4-7H2,1-3H3
InChIKeyKONTZWJZEITBLX-UHFFFAOYSA-N
XLogP3.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.74
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-chloro-4-ethyl-3-(3-methylbutyl)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-4-ethyl-3-(3-methylbutyl)oxolane?
The IUPAC name of 2-chloro-4-ethyl-3-(3-methylbutyl)oxolane (CID 23124376) is 2-chloro-4-ethyl-3-(3-methylbutyl)oxolane.
What is the SMILES notation for 2-chloro-4-ethyl-3-(3-methylbutyl)oxolane?
The canonical SMILES for 2-chloro-4-ethyl-3-(3-methylbutyl)oxolane is CCC1COC(Cl)C1CCC(C)C.
What is the InChIKey of 2-chloro-4-ethyl-3-(3-methylbutyl)oxolane?
The InChIKey is KONTZWJZEITBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClO/c1-4-9-7-13-11(12)10(9)6-5-8(2)3/h8-11H,4-7H2,1-3H3.
What are the key properties of 2-chloro-4-ethyl-3-(3-methylbutyl)oxolane?
2-chloro-4-ethyl-3-(3-methylbutyl)oxolane has a molecular weight of 204.74 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-ethyl-3-(3-methylbutyl)oxolane is sourced from PubChem (CID 23124376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).