3-[1-chloro-2-(3-methylphenyl)ethyl]-2-methyloxolane

C14H19ClO — CID 79763010

IUPAC3-[1-chloro-2-(3-methylphenyl)ethyl]-2-methyloxolane
SMILESCc1cccc(CC(Cl)C2CCOC2C)c1
InChIInChI=1S/C14H19ClO/c1-10-4-3-5-12(8-10)9-14(15)13-6-7-16-11(13)2/h3-5,8,11,13-14H,6-7,9H2,1-2H3
InChIKeyCZBFLWQFBKZGDT-UHFFFAOYSA-N
MW238.76 g/mol
LogP3.57
Rot. Bonds3

About 3-[1-chloro-2-(3-methylphenyl)ethyl]-2-methyloxolane

3-[1-chloro-2-(3-methylphenyl)ethyl]-2-methyloxolane (PubChem CID 79763010) has the molecular formula C14H19ClO and a molecular weight of 238.76 g/mol. Its IUPAC name is 3-[1-chloro-2-(3-methylphenyl)ethyl]-2-methyloxolane.

Molecular Properties

Compound Name3-[1-chloro-2-(3-methylphenyl)ethyl]-2-methyloxolane
PubChem CID79763010
Molecular FormulaC14H19ClO
Molecular Weight238.76 g/mol
Exact Mass238.11
IUPAC Name3-[1-chloro-2-(3-methylphenyl)ethyl]-2-methyloxolane
SMILESCc1cccc(CC(Cl)C2CCOC2C)c1
InChIInChI=1S/C14H19ClO/c1-10-4-3-5-12(8-10)9-14(15)13-6-7-16-11(13)2/h3-5,8,11,13-14H,6-7,9H2,1-2H3
InChIKeyCZBFLWQFBKZGDT-UHFFFAOYSA-N
XLogP3.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 53.57
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-methylphenyl)ethyl]-2-methyloxolane?
The IUPAC name of 3-[1-chloro-2-(3-methylphenyl)ethyl]-2-methyloxolane (CID 79763010) is 3-[1-chloro-2-(3-methylphenyl)ethyl]-2-methyloxolane.
What is the SMILES notation for 3-[1-chloro-2-(3-methylphenyl)ethyl]-2-methyloxolane?
The canonical SMILES for 3-[1-chloro-2-(3-methylphenyl)ethyl]-2-methyloxolane is Cc1cccc(CC(Cl)C2CCOC2C)c1.
What is the InChIKey of 3-[1-chloro-2-(3-methylphenyl)ethyl]-2-methyloxolane?
The InChIKey is CZBFLWQFBKZGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO/c1-10-4-3-5-12(8-10)9-14(15)13-6-7-16-11(13)2/h3-5,8,11,13-14H,6-7,9H2,1-2H3.
What are the key properties of 3-[1-chloro-2-(3-methylphenyl)ethyl]-2-methyloxolane?
3-[1-chloro-2-(3-methylphenyl)ethyl]-2-methyloxolane has a molecular weight of 238.76 g/mol, XLogP of 3.57, 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-methylphenyl)ethyl]-2-methyloxolane is sourced from PubChem (CID 79763010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).