3-[chloro-(2,5-dimethylphenyl)methyl]oxolane

C13H17ClO — CID 61276891

IUPAC3-[chloro-(2,5-dimethylphenyl)methyl]oxolane
SMILESCc1ccc(C)c(C(Cl)C2CCOC2)c1
InChIInChI=1S/C13H17ClO/c1-9-3-4-10(2)12(7-9)13(14)11-5-6-15-8-11/h3-4,7,11,13H,5-6,8H2,1-2H3
InChIKeyKTJUWFJTQWPGCX-UHFFFAOYSA-N
MW224.73 g/mol
LogP3.62
Rot. Bonds2

About 3-[chloro-(2,5-dimethylphenyl)methyl]oxolane

3-[chloro-(2,5-dimethylphenyl)methyl]oxolane (PubChem CID 61276891) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is 3-[chloro-(2,5-dimethylphenyl)methyl]oxolane.

Molecular Properties

Compound Name3-[chloro-(2,5-dimethylphenyl)methyl]oxolane
PubChem CID61276891
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name3-[chloro-(2,5-dimethylphenyl)methyl]oxolane
SMILESCc1ccc(C)c(C(Cl)C2CCOC2)c1
InChIInChI=1S/C13H17ClO/c1-9-3-4-10(2)12(7-9)13(14)11-5-6-15-8-11/h3-4,7,11,13H,5-6,8H2,1-2H3
InChIKeyKTJUWFJTQWPGCX-UHFFFAOYSA-N
XLogP3.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[chloro-(2,5-dimethylphenyl)methyl]oxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[chloro-(2,5-dimethylphenyl)methyl]-2,3-dihydro-1H-indene
CID 106893771
3-[chloro-(4-fluoro-2,6-dimethylphenyl)methyl]oxolane
CID 106879708
3-[chloro-(2,5-dichlorophenyl)methyl]oxolane
CID 61278920
(2-chloro-4-methylphenyl)-(oxolan-3-yl)methanamine
CID 106857610
(2-fluoro-5-methylphenyl)-(oxolan-3-yl)methanol
CID 63893222
[(2,4-dimethylphenyl)-(oxolan-3-yl)methyl]hydrazine
CID 105229339
1-(5-chloro-2-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine
CID 115856559
1-(2,5-dimethylphenyl)-N-methyl-2-(oxolan-3-yl)ethanamine
CID 113362110
2-(1-chloro-2-cyclopropylethyl)-1,4-dimethylbenzene
CID 63433985
[(5-chloro-2-methylphenyl)-(oxolan-3-yl)methyl]hydrazine
CID 105306666
[(2-bromo-5-methylphenyl)-(oxolan-3-yl)methyl]hydrazine
CID 105306637
2,4-dimethyl-N-[1-(oxolan-3-yl)ethyl]aniline
CID 115925815

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(2,5-dimethylphenyl)methyl]oxolane?
The IUPAC name of 3-[chloro-(2,5-dimethylphenyl)methyl]oxolane (CID 61276891) is 3-[chloro-(2,5-dimethylphenyl)methyl]oxolane.
What is the SMILES notation for 3-[chloro-(2,5-dimethylphenyl)methyl]oxolane?
The canonical SMILES for 3-[chloro-(2,5-dimethylphenyl)methyl]oxolane is Cc1ccc(C)c(C(Cl)C2CCOC2)c1.
What is the InChIKey of 3-[chloro-(2,5-dimethylphenyl)methyl]oxolane?
The InChIKey is KTJUWFJTQWPGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO/c1-9-3-4-10(2)12(7-9)13(14)11-5-6-15-8-11/h3-4,7,11,13H,5-6,8H2,1-2H3.
What are the key properties of 3-[chloro-(2,5-dimethylphenyl)methyl]oxolane?
3-[chloro-(2,5-dimethylphenyl)methyl]oxolane has a molecular weight of 224.73 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(2,5-dimethylphenyl)methyl]oxolane is sourced from PubChem (CID 61276891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).