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

C15H21BrO2 — CID 19957550

IUPACethyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)Cc1ccc(CCBr)cc1
InChIInChI=1S/C15H21BrO2/c1-4-18-14(17)15(2,3)11-13-7-5-12(6-8-13)9-10-16/h5-8H,4,9-11H2,1-3H3
InChIKeyCUORAJDEDGWFKM-UHFFFAOYSA-N
MW313.24 g/mol
LogP3.76
Rot. Bonds6

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

ethyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate (PubChem CID 19957550) has the molecular formula C15H21BrO2 and a molecular weight of 313.24 g/mol. Its IUPAC name is ethyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameethyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate
PubChem CID19957550
Molecular FormulaC15H21BrO2
Molecular Weight313.24 g/mol
Exact Mass312.07
IUPAC Nameethyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)Cc1ccc(CCBr)cc1
InChIInChI=1S/C15H21BrO2/c1-4-18-14(17)15(2,3)11-13-7-5-12(6-8-13)9-10-16/h5-8H,4,9-11H2,1-3H3
InChIKeyCUORAJDEDGWFKM-UHFFFAOYSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.76
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

methyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate
CID 19957512
ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate
CID 4114055
2-[4-(3-ethoxy-2,2-dimethyl-3-oxopropyl)phenyl]acetic acid
CID 45116515
methyl 4-(3-ethoxy-2,2-dimethyl-3-oxopropyl)benzoate
CID 125467449
ethyl 5-[4-(5-ethoxy-4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanoate
CID 15721442
ethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate
CID 59753140
ethyl 3-(3-ethylphenyl)-2,2-dimethylpropanoate
CID 129262497
ethyl 2,2-dimethyl-3-thiophen-3-ylpropanoate
CID 176838352
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
3-ethoxy-2-[(4-hydroxyphenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 103973782
ethyl 2-[4-[3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]propyl]phenyl]-2-methylpropanoate
CID 70583800
diethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methyl]-2-methylpropanedioate
CID 10498038

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate?
The IUPAC name of ethyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate (CID 19957550) is ethyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for ethyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate?
The canonical SMILES for ethyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)Cc1ccc(CCBr)cc1.
What is the InChIKey of ethyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate?
The InChIKey is CUORAJDEDGWFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO2/c1-4-18-14(17)15(2,3)11-13-7-5-12(6-8-13)9-10-16/h5-8H,4,9-11H2,1-3H3.
What are the key properties of ethyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate?
ethyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate has a molecular weight of 313.24 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 19957550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).