(4-bromo-3,5-dimethylphenyl) 2,2-dimethylpropanoate

C13H17BrO2 — CID 134832900

IUPAC(4-bromo-3,5-dimethylphenyl) 2,2-dimethylpropanoate
SMILESCc1cc(OC(=O)C(C)(C)C)cc(C)c1Br
InChIInChI=1S/C13H17BrO2/c1-8-6-10(7-9(2)11(8)14)16-12(15)13(3,4)5/h6-7H,1-5H3
InChIKeyWEPFFVBAYWNYJI-UHFFFAOYSA-N
MW285.18 g/mol
LogP4.02
Rot. Bonds1

About (4-bromo-3,5-dimethylphenyl) 2,2-dimethylpropanoate

(4-bromo-3,5-dimethylphenyl) 2,2-dimethylpropanoate (PubChem CID 134832900) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is (4-bromo-3,5-dimethylphenyl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(4-bromo-3,5-dimethylphenyl) 2,2-dimethylpropanoate
PubChem CID134832900
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name(4-bromo-3,5-dimethylphenyl) 2,2-dimethylpropanoate
SMILESCc1cc(OC(=O)C(C)(C)C)cc(C)c1Br
InChIInChI=1S/C13H17BrO2/c1-8-6-10(7-9(2)11(8)14)16-12(15)13(3,4)5/h6-7H,1-5H3
InChIKeyWEPFFVBAYWNYJI-UHFFFAOYSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-3,5-dimethylphenyl) 2,2-dimethylpropanoate?
The IUPAC name of (4-bromo-3,5-dimethylphenyl) 2,2-dimethylpropanoate (CID 134832900) is (4-bromo-3,5-dimethylphenyl) 2,2-dimethylpropanoate.
What is the SMILES notation for (4-bromo-3,5-dimethylphenyl) 2,2-dimethylpropanoate?
The canonical SMILES for (4-bromo-3,5-dimethylphenyl) 2,2-dimethylpropanoate is Cc1cc(OC(=O)C(C)(C)C)cc(C)c1Br.
What is the InChIKey of (4-bromo-3,5-dimethylphenyl) 2,2-dimethylpropanoate?
The InChIKey is WEPFFVBAYWNYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-8-6-10(7-9(2)11(8)14)16-12(15)13(3,4)5/h6-7H,1-5H3.
What are the key properties of (4-bromo-3,5-dimethylphenyl) 2,2-dimethylpropanoate?
(4-bromo-3,5-dimethylphenyl) 2,2-dimethylpropanoate has a molecular weight of 285.18 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3,5-dimethylphenyl) 2,2-dimethylpropanoate is sourced from PubChem (CID 134832900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).