3-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]oxolane

C14H19BrO2 — CID 83068660

IUPAC3-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]oxolane
SMILESCOc1c(C)cc(C(Br)C2CCOC2)cc1C
InChIInChI=1S/C14H19BrO2/c1-9-6-12(7-10(2)14(9)16-3)13(15)11-4-5-17-8-11/h6-7,11,13H,4-5,8H2,1-3H3
InChIKeyNKBBAXUYYZBAAS-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.78
Rot. Bonds3

About 3-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]oxolane

3-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]oxolane (PubChem CID 83068660) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is 3-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]oxolane.

Molecular Properties

Compound Name3-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]oxolane
PubChem CID83068660
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name3-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]oxolane
SMILESCOc1c(C)cc(C(Br)C2CCOC2)cc1C
InChIInChI=1S/C14H19BrO2/c1-9-6-12(7-10(2)14(9)16-3)13(15)11-4-5-17-8-11/h6-7,11,13H,4-5,8H2,1-3H3
InChIKeyNKBBAXUYYZBAAS-UHFFFAOYSA-N
XLogP3.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]oxolane?
The IUPAC name of 3-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]oxolane (CID 83068660) is 3-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]oxolane.
What is the SMILES notation for 3-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]oxolane?
The canonical SMILES for 3-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]oxolane is COc1c(C)cc(C(Br)C2CCOC2)cc1C.
What is the InChIKey of 3-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]oxolane?
The InChIKey is NKBBAXUYYZBAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-9-6-12(7-10(2)14(9)16-3)13(15)11-4-5-17-8-11/h6-7,11,13H,4-5,8H2,1-3H3.
What are the key properties of 3-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]oxolane?
3-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]oxolane has a molecular weight of 299.21 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]oxolane is sourced from PubChem (CID 83068660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).