methyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate

C14H19BrO2 — CID 19957512

IUPACmethyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1ccc(CCBr)cc1
InChIInChI=1S/C14H19BrO2/c1-14(2,13(16)17-3)10-12-6-4-11(5-7-12)8-9-15/h4-7H,8-10H2,1-3H3
InChIKeyMHXKHTWLZQOLCS-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.37
Rot. Bonds5

About methyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate

methyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate (PubChem CID 19957512) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is methyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate
PubChem CID19957512
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Namemethyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1ccc(CCBr)cc1
InChIInChI=1S/C14H19BrO2/c1-14(2,13(16)17-3)10-12-6-4-11(5-7-12)8-9-15/h4-7H,8-10H2,1-3H3
InChIKeyMHXKHTWLZQOLCS-UHFFFAOYSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate
CID 19957550
methyl 3-(4-ethoxyphenyl)-2,2-dimethylpropanoate
CID 116927544
methyl 3-[4-(4-formylphenoxy)phenyl]-2,2-dimethylpropanoate
CID 176886436
azane;carbamic acid;methyl 2,2-dimethyl-3-phenylpropanoate
CID 174615049
methyl 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanoate
CID 117275044
methyl 2,2-dimethyl-3-(1H-pyrrol-3-yl)propanoate
CID 116927561
methyl 3-(4-bromoisoquinolin-6-yl)-2,2-dimethylpropanoate
CID 122582153
methyl 4-[4-(2-bromoethyl)phenyl]butanoate
CID 174537803
3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 156541484
methyl 3-(3-hydroxyphenyl)-2,2-dimethylpropanoate
CID 67520417
methyl 4-(3-ethoxy-2,2-dimethyl-3-oxopropyl)benzoate
CID 125467449
N-[4-(2-bromoethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604146

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate (CID 19957512) is methyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cc1ccc(CCBr)cc1.
What is the InChIKey of methyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate?
The InChIKey is MHXKHTWLZQOLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-14(2,13(16)17-3)10-12-6-4-11(5-7-12)8-9-15/h4-7H,8-10H2,1-3H3.
What are the key properties of methyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate?
methyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate has a molecular weight of 299.21 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 19957512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).