3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methyloxolane

C15H21ClO — CID 79763278

IUPAC3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methyloxolane
SMILESCc1ccc(CC(Cl)C2CCOC2C)cc1C
InChIInChI=1S/C15H21ClO/c1-10-4-5-13(8-11(10)2)9-15(16)14-6-7-17-12(14)3/h4-5,8,12,14-15H,6-7,9H2,1-3H3
InChIKeyMMPRGZOEHDREIV-UHFFFAOYSA-N
MW252.78 g/mol
LogP3.88
Rot. Bonds3

About 3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methyloxolane

3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methyloxolane (PubChem CID 79763278) has the molecular formula C15H21ClO and a molecular weight of 252.78 g/mol. Its IUPAC name is 3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methyloxolane.

Molecular Properties

Compound Name3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methyloxolane
PubChem CID79763278
Molecular FormulaC15H21ClO
Molecular Weight252.78 g/mol
Exact Mass252.13
IUPAC Name3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methyloxolane
SMILESCc1ccc(CC(Cl)C2CCOC2C)cc1C
InChIInChI=1S/C15H21ClO/c1-10-4-5-13(8-11(10)2)9-15(16)14-6-7-17-12(14)3/h4-5,8,12,14-15H,6-7,9H2,1-3H3
InChIKeyMMPRGZOEHDREIV-UHFFFAOYSA-N
XLogP3.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.78
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methyloxolane?
The IUPAC name of 3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methyloxolane (CID 79763278) is 3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methyloxolane.
What is the SMILES notation for 3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methyloxolane?
The canonical SMILES for 3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methyloxolane is Cc1ccc(CC(Cl)C2CCOC2C)cc1C.
What is the InChIKey of 3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methyloxolane?
The InChIKey is MMPRGZOEHDREIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO/c1-10-4-5-13(8-11(10)2)9-15(16)14-6-7-17-12(14)3/h4-5,8,12,14-15H,6-7,9H2,1-3H3.
What are the key properties of 3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methyloxolane?
3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methyloxolane has a molecular weight of 252.78 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methyloxolane is sourced from PubChem (CID 79763278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).