4-(chloromethyl)-2-ethyl-2-(4-propan-2-ylphenyl)-1,3-dioxolane

C15H21ClO2 — CID 82026798

IUPAC4-(chloromethyl)-2-ethyl-2-(4-propan-2-ylphenyl)-1,3-dioxolane
SMILESCCC1(c2ccc(C(C)C)cc2)OCC(CCl)O1
InChIInChI=1S/C15H21ClO2/c1-4-15(17-10-14(9-16)18-15)13-7-5-12(6-8-13)11(2)3/h5-8,11,14H,4,9-10H2,1-3H3
InChIKeyXEJDSRKUOXVSCQ-UHFFFAOYSA-N
MW268.78 g/mol
LogP4.03
Rot. Bonds4

About 4-(chloromethyl)-2-ethyl-2-(4-propan-2-ylphenyl)-1,3-dioxolane

4-(chloromethyl)-2-ethyl-2-(4-propan-2-ylphenyl)-1,3-dioxolane (PubChem CID 82026798) has the molecular formula C15H21ClO2 and a molecular weight of 268.78 g/mol. Its IUPAC name is 4-(chloromethyl)-2-ethyl-2-(4-propan-2-ylphenyl)-1,3-dioxolane.

Molecular Properties

Compound Name4-(chloromethyl)-2-ethyl-2-(4-propan-2-ylphenyl)-1,3-dioxolane
PubChem CID82026798
Molecular FormulaC15H21ClO2
Molecular Weight268.78 g/mol
Exact Mass268.12
IUPAC Name4-(chloromethyl)-2-ethyl-2-(4-propan-2-ylphenyl)-1,3-dioxolane
SMILESCCC1(c2ccc(C(C)C)cc2)OCC(CCl)O1
InChIInChI=1S/C15H21ClO2/c1-4-15(17-10-14(9-16)18-15)13-7-5-12(6-8-13)11(2)3/h5-8,11,14H,4,9-10H2,1-3H3
InChIKeyXEJDSRKUOXVSCQ-UHFFFAOYSA-N
XLogP4.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.78
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)-2-ethyl-2-(4-propan-2-ylphenyl)-1,3-dioxolane 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-(chloromethyl)-2-ethyl-2-(4-propan-2-ylphenyl)-1,3-dioxolane?
The IUPAC name of 4-(chloromethyl)-2-ethyl-2-(4-propan-2-ylphenyl)-1,3-dioxolane (CID 82026798) is 4-(chloromethyl)-2-ethyl-2-(4-propan-2-ylphenyl)-1,3-dioxolane.
What is the SMILES notation for 4-(chloromethyl)-2-ethyl-2-(4-propan-2-ylphenyl)-1,3-dioxolane?
The canonical SMILES for 4-(chloromethyl)-2-ethyl-2-(4-propan-2-ylphenyl)-1,3-dioxolane is CCC1(c2ccc(C(C)C)cc2)OCC(CCl)O1.
What is the InChIKey of 4-(chloromethyl)-2-ethyl-2-(4-propan-2-ylphenyl)-1,3-dioxolane?
The InChIKey is XEJDSRKUOXVSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO2/c1-4-15(17-10-14(9-16)18-15)13-7-5-12(6-8-13)11(2)3/h5-8,11,14H,4,9-10H2,1-3H3.
What are the key properties of 4-(chloromethyl)-2-ethyl-2-(4-propan-2-ylphenyl)-1,3-dioxolane?
4-(chloromethyl)-2-ethyl-2-(4-propan-2-ylphenyl)-1,3-dioxolane has a molecular weight of 268.78 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-ethyl-2-(4-propan-2-ylphenyl)-1,3-dioxolane is sourced from PubChem (CID 82026798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).