3-(1-chloro-2-phenylethyl)-2-methyloxolane

C13H17ClO — CID 79762751

IUPAC3-(1-chloro-2-phenylethyl)-2-methyloxolane
SMILESCC1OCCC1C(Cl)Cc1ccccc1
InChIInChI=1S/C13H17ClO/c1-10-12(7-8-15-10)13(14)9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3
InChIKeyQHBSXRACKKZYFW-UHFFFAOYSA-N
MW224.73 g/mol
LogP3.26
Rot. Bonds3

About 3-(1-chloro-2-phenylethyl)-2-methyloxolane

3-(1-chloro-2-phenylethyl)-2-methyloxolane (PubChem CID 79762751) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is 3-(1-chloro-2-phenylethyl)-2-methyloxolane.

Molecular Properties

Compound Name3-(1-chloro-2-phenylethyl)-2-methyloxolane
PubChem CID79762751
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name3-(1-chloro-2-phenylethyl)-2-methyloxolane
SMILESCC1OCCC1C(Cl)Cc1ccccc1
InChIInChI=1S/C13H17ClO/c1-10-12(7-8-15-10)13(14)9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3
InChIKeyQHBSXRACKKZYFW-UHFFFAOYSA-N
XLogP3.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 53.26
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-phenylethyl)-2-methyloxolane?
The IUPAC name of 3-(1-chloro-2-phenylethyl)-2-methyloxolane (CID 79762751) is 3-(1-chloro-2-phenylethyl)-2-methyloxolane.
What is the SMILES notation for 3-(1-chloro-2-phenylethyl)-2-methyloxolane?
The canonical SMILES for 3-(1-chloro-2-phenylethyl)-2-methyloxolane is CC1OCCC1C(Cl)Cc1ccccc1.
What is the InChIKey of 3-(1-chloro-2-phenylethyl)-2-methyloxolane?
The InChIKey is QHBSXRACKKZYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO/c1-10-12(7-8-15-10)13(14)9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3.
What are the key properties of 3-(1-chloro-2-phenylethyl)-2-methyloxolane?
3-(1-chloro-2-phenylethyl)-2-methyloxolane has a molecular weight of 224.73 g/mol, XLogP of 3.26, 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-phenylethyl)-2-methyloxolane is sourced from PubChem (CID 79762751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).