3-[bromo-(2,3,5,6-tetramethylphenyl)methyl]-2-ethyloxolane

C17H25BrO — CID 114106203

IUPAC3-[bromo-(2,3,5,6-tetramethylphenyl)methyl]-2-ethyloxolane
SMILESCCC1OCCC1C(Br)c1c(C)c(C)cc(C)c1C
InChIInChI=1S/C17H25BrO/c1-6-15-14(7-8-19-15)17(18)16-12(4)10(2)9-11(3)13(16)5/h9,14-15,17H,6-8H2,1-5H3
InChIKeyRCVDAHOPSACHSM-UHFFFAOYSA-N
MW325.29 g/mol
LogP5.17
Rot. Bonds3

About 3-[bromo-(2,3,5,6-tetramethylphenyl)methyl]-2-ethyloxolane

3-[bromo-(2,3,5,6-tetramethylphenyl)methyl]-2-ethyloxolane (PubChem CID 114106203) has the molecular formula C17H25BrO and a molecular weight of 325.29 g/mol. Its IUPAC name is 3-[bromo-(2,3,5,6-tetramethylphenyl)methyl]-2-ethyloxolane.

Molecular Properties

Compound Name3-[bromo-(2,3,5,6-tetramethylphenyl)methyl]-2-ethyloxolane
PubChem CID114106203
Molecular FormulaC17H25BrO
Molecular Weight325.29 g/mol
Exact Mass324.11
IUPAC Name3-[bromo-(2,3,5,6-tetramethylphenyl)methyl]-2-ethyloxolane
SMILESCCC1OCCC1C(Br)c1c(C)c(C)cc(C)c1C
InChIInChI=1S/C17H25BrO/c1-6-15-14(7-8-19-15)17(18)16-12(4)10(2)9-11(3)13(16)5/h9,14-15,17H,6-8H2,1-5H3
InChIKeyRCVDAHOPSACHSM-UHFFFAOYSA-N
XLogP5.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.29
LogP ≤ 55.17
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-[bromo-(2,3,5,6-tetramethylphenyl)methyl]-2-ethyloxolane?
The IUPAC name of 3-[bromo-(2,3,5,6-tetramethylphenyl)methyl]-2-ethyloxolane (CID 114106203) is 3-[bromo-(2,3,5,6-tetramethylphenyl)methyl]-2-ethyloxolane.
What is the SMILES notation for 3-[bromo-(2,3,5,6-tetramethylphenyl)methyl]-2-ethyloxolane?
The canonical SMILES for 3-[bromo-(2,3,5,6-tetramethylphenyl)methyl]-2-ethyloxolane is CCC1OCCC1C(Br)c1c(C)c(C)cc(C)c1C.
What is the InChIKey of 3-[bromo-(2,3,5,6-tetramethylphenyl)methyl]-2-ethyloxolane?
The InChIKey is RCVDAHOPSACHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO/c1-6-15-14(7-8-19-15)17(18)16-12(4)10(2)9-11(3)13(16)5/h9,14-15,17H,6-8H2,1-5H3.
What are the key properties of 3-[bromo-(2,3,5,6-tetramethylphenyl)methyl]-2-ethyloxolane?
3-[bromo-(2,3,5,6-tetramethylphenyl)methyl]-2-ethyloxolane has a molecular weight of 325.29 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(2,3,5,6-tetramethylphenyl)methyl]-2-ethyloxolane is sourced from PubChem (CID 114106203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).