3-(chloromethyl)-2-(2,4,6-trimethoxyphenyl)oxolane

C14H19ClO4 — CID 79373868

IUPAC3-(chloromethyl)-2-(2,4,6-trimethoxyphenyl)oxolane
SMILESCOc1cc(OC)c(C2OCCC2CCl)c(OC)c1
InChIInChI=1S/C14H19ClO4/c1-16-10-6-11(17-2)13(12(7-10)18-3)14-9(8-15)4-5-19-14/h6-7,9,14H,4-5,8H2,1-3H3
InChIKeyJKXLEMXEBFUIMS-UHFFFAOYSA-N
MW286.75 g/mol
LogP3.03
Rot. Bonds5

About 3-(chloromethyl)-2-(2,4,6-trimethoxyphenyl)oxolane

3-(chloromethyl)-2-(2,4,6-trimethoxyphenyl)oxolane (PubChem CID 79373868) has the molecular formula C14H19ClO4 and a molecular weight of 286.75 g/mol. Its IUPAC name is 3-(chloromethyl)-2-(2,4,6-trimethoxyphenyl)oxolane.

Molecular Properties

Compound Name3-(chloromethyl)-2-(2,4,6-trimethoxyphenyl)oxolane
PubChem CID79373868
Molecular FormulaC14H19ClO4
Molecular Weight286.75 g/mol
Exact Mass286.10
IUPAC Name3-(chloromethyl)-2-(2,4,6-trimethoxyphenyl)oxolane
SMILESCOc1cc(OC)c(C2OCCC2CCl)c(OC)c1
InChIInChI=1S/C14H19ClO4/c1-16-10-6-11(17-2)13(12(7-10)18-3)14-9(8-15)4-5-19-14/h6-7,9,14H,4-5,8H2,1-3H3
InChIKeyJKXLEMXEBFUIMS-UHFFFAOYSA-N
XLogP3.03
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.75
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(chloromethyl)-2-(2,4,6-trimethoxyphenyl)oxolane?
The IUPAC name of 3-(chloromethyl)-2-(2,4,6-trimethoxyphenyl)oxolane (CID 79373868) is 3-(chloromethyl)-2-(2,4,6-trimethoxyphenyl)oxolane.
What is the SMILES notation for 3-(chloromethyl)-2-(2,4,6-trimethoxyphenyl)oxolane?
The canonical SMILES for 3-(chloromethyl)-2-(2,4,6-trimethoxyphenyl)oxolane is COc1cc(OC)c(C2OCCC2CCl)c(OC)c1.
What is the InChIKey of 3-(chloromethyl)-2-(2,4,6-trimethoxyphenyl)oxolane?
The InChIKey is JKXLEMXEBFUIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO4/c1-16-10-6-11(17-2)13(12(7-10)18-3)14-9(8-15)4-5-19-14/h6-7,9,14H,4-5,8H2,1-3H3.
What are the key properties of 3-(chloromethyl)-2-(2,4,6-trimethoxyphenyl)oxolane?
3-(chloromethyl)-2-(2,4,6-trimethoxyphenyl)oxolane has a molecular weight of 286.75 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2-(2,4,6-trimethoxyphenyl)oxolane is sourced from PubChem (CID 79373868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).