4-(chloromethyl)-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxolane

C13H21ClO2 — CID 3115175

IUPAC4-(chloromethyl)-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxolane
SMILESCC1=CC(C)C(C2OCC(CCl)O2)C(C)C1
InChIInChI=1S/C13H21ClO2/c1-8-4-9(2)12(10(3)5-8)13-15-7-11(6-14)16-13/h4,9-13H,5-7H2,1-3H3
InChIKeyTXMXLUMZDKOOCT-UHFFFAOYSA-N
MW244.76 g/mol
LogP3.21
Rot. Bonds2

About 4-(chloromethyl)-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxolane

4-(chloromethyl)-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxolane (PubChem CID 3115175) has the molecular formula C13H21ClO2 and a molecular weight of 244.76 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxolane.

Molecular Properties

Compound Name4-(chloromethyl)-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxolane
PubChem CID3115175
Molecular FormulaC13H21ClO2
Molecular Weight244.76 g/mol
Exact Mass244.12
IUPAC Name4-(chloromethyl)-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxolane
SMILESCC1=CC(C)C(C2OCC(CCl)O2)C(C)C1
InChIInChI=1S/C13H21ClO2/c1-8-4-9(2)12(10(3)5-8)13-15-7-11(6-14)16-13/h4,9-13H,5-7H2,1-3H3
InChIKeyTXMXLUMZDKOOCT-UHFFFAOYSA-N
XLogP3.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.76
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-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-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxolane?
The IUPAC name of 4-(chloromethyl)-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxolane (CID 3115175) is 4-(chloromethyl)-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxolane.
What is the SMILES notation for 4-(chloromethyl)-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxolane?
The canonical SMILES for 4-(chloromethyl)-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxolane is CC1=CC(C)C(C2OCC(CCl)O2)C(C)C1.
What is the InChIKey of 4-(chloromethyl)-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxolane?
The InChIKey is TXMXLUMZDKOOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClO2/c1-8-4-9(2)12(10(3)5-8)13-15-7-11(6-14)16-13/h4,9-13H,5-7H2,1-3H3.
What are the key properties of 4-(chloromethyl)-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxolane?
4-(chloromethyl)-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxolane has a molecular weight of 244.76 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxolane is sourced from PubChem (CID 3115175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).