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

C13H17BrO2 — CID 101194456

IUPAC(5-bromo-2,4-dimethylphenyl) 2,2-dimethylpropanoate
SMILESCc1cc(C)c(OC(=O)C(C)(C)C)cc1Br
InChIInChI=1S/C13H17BrO2/c1-8-6-9(2)11(7-10(8)14)16-12(15)13(3,4)5/h6-7H,1-5H3
InChIKeyYKBBNMGOEVWOFF-UHFFFAOYSA-N
MW285.18 g/mol
LogP4.02
Rot. Bonds1

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

(5-bromo-2,4-dimethylphenyl) 2,2-dimethylpropanoate (PubChem CID 101194456) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is (5-bromo-2,4-dimethylphenyl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(5-bromo-2,4-dimethylphenyl) 2,2-dimethylpropanoate
PubChem CID101194456
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name(5-bromo-2,4-dimethylphenyl) 2,2-dimethylpropanoate
SMILESCc1cc(C)c(OC(=O)C(C)(C)C)cc1Br
InChIInChI=1S/C13H17BrO2/c1-8-6-9(2)11(7-10(8)14)16-12(15)13(3,4)5/h6-7H,1-5H3
InChIKeyYKBBNMGOEVWOFF-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'}

Analyze (5-bromo-2,4-dimethylphenyl) 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4'-Bromo-[1,1'-biphenyl]-4-ol acetate
CID 262369
3-[4-[(2-Bromo-5-methylphenyl)methoxy]-3-methylphenyl]propanoic acid
CID 137646553
7-bromo-4-methyl-2H-chromen-2-one
CID 16452593
2,4,6-Trimethylphenyl 2,2-dimethylpropanoate
CID 41144
5-Bromo-2h-chromen-2-one
CID 262244
7-Bromo-2H-1-benzopyran-2-one
CID 14216093
(3-Bromo-2,4-dimethylphenyl) acetate
CID 135008929
(3-Bromo-2,4,6-trimethylphenyl) acetate
CID 56833577
2-Bromo-4-methylphenyl 2,2-dimethylpropanoate
CID 13156643
Phenol, 2,4,6-trimethyl-, 1-propanoate
CID 21216938
2-Bromo-4-methoxy-1,3,5-trimethylbenzene
CID 21475655
(2,6-Ditert-butyl-4-methylphenyl) 2-bromopropanoate
CID 135079805

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2,4-dimethylphenyl) 2,2-dimethylpropanoate?
The IUPAC name of (5-bromo-2,4-dimethylphenyl) 2,2-dimethylpropanoate (CID 101194456) is (5-bromo-2,4-dimethylphenyl) 2,2-dimethylpropanoate.
What is the SMILES notation for (5-bromo-2,4-dimethylphenyl) 2,2-dimethylpropanoate?
The canonical SMILES for (5-bromo-2,4-dimethylphenyl) 2,2-dimethylpropanoate is Cc1cc(C)c(OC(=O)C(C)(C)C)cc1Br.
What is the InChIKey of (5-bromo-2,4-dimethylphenyl) 2,2-dimethylpropanoate?
The InChIKey is YKBBNMGOEVWOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-8-6-9(2)11(7-10(8)14)16-12(15)13(3,4)5/h6-7H,1-5H3.
What are the key properties of (5-bromo-2,4-dimethylphenyl) 2,2-dimethylpropanoate?
(5-bromo-2,4-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 (5-bromo-2,4-dimethylphenyl) 2,2-dimethylpropanoate is sourced from PubChem (CID 101194456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).