3-(4-bromo-3,5-dimethylphenoxy)-2,2-dimethylcyclobutan-1-one

C14H17BrO2 — CID 107727194

IUPAC3-(4-bromo-3,5-dimethylphenoxy)-2,2-dimethylcyclobutan-1-one
SMILESCc1cc(OC2CC(=O)C2(C)C)cc(C)c1Br
InChIInChI=1S/C14H17BrO2/c1-8-5-10(6-9(2)13(8)15)17-12-7-11(16)14(12,3)4/h5-6,12H,7H2,1-4H3
InChIKeyVUJWVJWDWGMQMS-UHFFFAOYSA-N
MW297.19 g/mol
LogP3.81
Rot. Bonds2

About 3-(4-bromo-3,5-dimethylphenoxy)-2,2-dimethylcyclobutan-1-one

3-(4-bromo-3,5-dimethylphenoxy)-2,2-dimethylcyclobutan-1-one (PubChem CID 107727194) has the molecular formula C14H17BrO2 and a molecular weight of 297.19 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylphenoxy)-2,2-dimethylcyclobutan-1-one.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylphenoxy)-2,2-dimethylcyclobutan-1-one
PubChem CID107727194
Molecular FormulaC14H17BrO2
Molecular Weight297.19 g/mol
Exact Mass296.04
IUPAC Name3-(4-bromo-3,5-dimethylphenoxy)-2,2-dimethylcyclobutan-1-one
SMILESCc1cc(OC2CC(=O)C2(C)C)cc(C)c1Br
InChIInChI=1S/C14H17BrO2/c1-8-5-10(6-9(2)13(8)15)17-12-7-11(16)14(12,3)4/h5-6,12H,7H2,1-4H3
InChIKeyVUJWVJWDWGMQMS-UHFFFAOYSA-N
XLogP3.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylphenoxy)-2,2-dimethylcyclobutan-1-one?
The IUPAC name of 3-(4-bromo-3,5-dimethylphenoxy)-2,2-dimethylcyclobutan-1-one (CID 107727194) is 3-(4-bromo-3,5-dimethylphenoxy)-2,2-dimethylcyclobutan-1-one.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylphenoxy)-2,2-dimethylcyclobutan-1-one?
The canonical SMILES for 3-(4-bromo-3,5-dimethylphenoxy)-2,2-dimethylcyclobutan-1-one is Cc1cc(OC2CC(=O)C2(C)C)cc(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylphenoxy)-2,2-dimethylcyclobutan-1-one?
The InChIKey is VUJWVJWDWGMQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO2/c1-8-5-10(6-9(2)13(8)15)17-12-7-11(16)14(12,3)4/h5-6,12H,7H2,1-4H3.
What are the key properties of 3-(4-bromo-3,5-dimethylphenoxy)-2,2-dimethylcyclobutan-1-one?
3-(4-bromo-3,5-dimethylphenoxy)-2,2-dimethylcyclobutan-1-one has a molecular weight of 297.19 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylphenoxy)-2,2-dimethylcyclobutan-1-one is sourced from PubChem (CID 107727194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).