1-bromo-3-tert-butyl-5-methylbenzene;methoxymethane

C13H21BrO — CID 174322408

IUPAC1-bromo-3-tert-butyl-5-methylbenzene;methoxymethane
SMILESCOC.Cc1cc(Br)cc(C(C)(C)C)c1
InChIInChI=1S/C11H15Br.C2H6O/c1-8-5-9(11(2,3)4)7-10(12)6-8;1-3-2/h5-7H,1-4H3;1-2H3
InChIKeyVZXYQMAZWQAECU-UHFFFAOYSA-N
MW273.21 g/mol
LogP4.32
Rot. Bonds

About 1-bromo-3-tert-butyl-5-methylbenzene;methoxymethane

1-bromo-3-tert-butyl-5-methylbenzene;methoxymethane (PubChem CID 174322408) has the molecular formula C13H21BrO and a molecular weight of 273.21 g/mol. Its IUPAC name is 1-bromo-3-tert-butyl-5-methylbenzene;methoxymethane.

Molecular Properties

Compound Name1-bromo-3-tert-butyl-5-methylbenzene;methoxymethane
PubChem CID174322408
Molecular FormulaC13H21BrO
Molecular Weight273.21 g/mol
Exact Mass272.08
IUPAC Name1-bromo-3-tert-butyl-5-methylbenzene;methoxymethane
SMILESCOC.Cc1cc(Br)cc(C(C)(C)C)c1
InChIInChI=1S/C11H15Br.C2H6O/c1-8-5-9(11(2,3)4)7-10(12)6-8;1-3-2/h5-7H,1-4H3;1-2H3
InChIKeyVZXYQMAZWQAECU-UHFFFAOYSA-N
XLogP4.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-tert-butyl-5-methylbenzene;methoxymethane?
The IUPAC name of 1-bromo-3-tert-butyl-5-methylbenzene;methoxymethane (CID 174322408) is 1-bromo-3-tert-butyl-5-methylbenzene;methoxymethane.
What is the SMILES notation for 1-bromo-3-tert-butyl-5-methylbenzene;methoxymethane?
The canonical SMILES for 1-bromo-3-tert-butyl-5-methylbenzene;methoxymethane is COC.Cc1cc(Br)cc(C(C)(C)C)c1.
What is the InChIKey of 1-bromo-3-tert-butyl-5-methylbenzene;methoxymethane?
The InChIKey is VZXYQMAZWQAECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Br.C2H6O/c1-8-5-9(11(2,3)4)7-10(12)6-8;1-3-2/h5-7H,1-4H3;1-2H3.
What are the key properties of 1-bromo-3-tert-butyl-5-methylbenzene;methoxymethane?
1-bromo-3-tert-butyl-5-methylbenzene;methoxymethane has a molecular weight of 273.21 g/mol, XLogP of 4.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-tert-butyl-5-methylbenzene;methoxymethane is sourced from PubChem (CID 174322408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).