3-[chloro-(4-methylphenyl)methyl]-2-methyloxolane

C13H17ClO — CID 79762541

IUPAC3-[chloro-(4-methylphenyl)methyl]-2-methyloxolane
SMILESCc1ccc(C(Cl)C2CCOC2C)cc1
InChIInChI=1S/C13H17ClO/c1-9-3-5-11(6-4-9)13(14)12-7-8-15-10(12)2/h3-6,10,12-13H,7-8H2,1-2H3
InChIKeyDPKOYEXQFKYFLY-UHFFFAOYSA-N
MW224.73 g/mol
LogP3.70
Rot. Bonds2

About 3-[chloro-(4-methylphenyl)methyl]-2-methyloxolane

3-[chloro-(4-methylphenyl)methyl]-2-methyloxolane (PubChem CID 79762541) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is 3-[chloro-(4-methylphenyl)methyl]-2-methyloxolane.

Molecular Properties

Compound Name3-[chloro-(4-methylphenyl)methyl]-2-methyloxolane
PubChem CID79762541
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name3-[chloro-(4-methylphenyl)methyl]-2-methyloxolane
SMILESCc1ccc(C(Cl)C2CCOC2C)cc1
InChIInChI=1S/C13H17ClO/c1-9-3-5-11(6-4-9)13(14)12-7-8-15-10(12)2/h3-6,10,12-13H,7-8H2,1-2H3
InChIKeyDPKOYEXQFKYFLY-UHFFFAOYSA-N
XLogP3.70
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 ≤ 53.70
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-[chloro-(4-methylphenyl)methyl]-2-methyloxolane?
The IUPAC name of 3-[chloro-(4-methylphenyl)methyl]-2-methyloxolane (CID 79762541) is 3-[chloro-(4-methylphenyl)methyl]-2-methyloxolane.
What is the SMILES notation for 3-[chloro-(4-methylphenyl)methyl]-2-methyloxolane?
The canonical SMILES for 3-[chloro-(4-methylphenyl)methyl]-2-methyloxolane is Cc1ccc(C(Cl)C2CCOC2C)cc1.
What is the InChIKey of 3-[chloro-(4-methylphenyl)methyl]-2-methyloxolane?
The InChIKey is DPKOYEXQFKYFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO/c1-9-3-5-11(6-4-9)13(14)12-7-8-15-10(12)2/h3-6,10,12-13H,7-8H2,1-2H3.
What are the key properties of 3-[chloro-(4-methylphenyl)methyl]-2-methyloxolane?
3-[chloro-(4-methylphenyl)methyl]-2-methyloxolane has a molecular weight of 224.73 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(4-methylphenyl)methyl]-2-methyloxolane is sourced from PubChem (CID 79762541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).