ethyl 2-[2-(3-bromo-2-oxopropyl)-6-methylphenyl]acetate

C14H17BrO3 — CID 134631741

IUPACethyl 2-[2-(3-bromo-2-oxopropyl)-6-methylphenyl]acetate
SMILESCCOC(=O)Cc1c(C)cccc1CC(=O)CBr
InChIInChI=1S/C14H17BrO3/c1-3-18-14(17)8-13-10(2)5-4-6-11(13)7-12(16)9-15/h4-6H,3,7-9H2,1-2H3
InChIKeyCWJJURUAIFWIKM-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.61
Rot. Bonds6

About ethyl 2-[2-(3-bromo-2-oxopropyl)-6-methylphenyl]acetate

ethyl 2-[2-(3-bromo-2-oxopropyl)-6-methylphenyl]acetate (PubChem CID 134631741) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is ethyl 2-[2-(3-bromo-2-oxopropyl)-6-methylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3-bromo-2-oxopropyl)-6-methylphenyl]acetate
PubChem CID134631741
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Nameethyl 2-[2-(3-bromo-2-oxopropyl)-6-methylphenyl]acetate
SMILESCCOC(=O)Cc1c(C)cccc1CC(=O)CBr
InChIInChI=1S/C14H17BrO3/c1-3-18-14(17)8-13-10(2)5-4-6-11(13)7-12(16)9-15/h4-6H,3,7-9H2,1-2H3
InChIKeyCWJJURUAIFWIKM-UHFFFAOYSA-N
XLogP2.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-bromo-6-methylphenyl)acetate
CID 134615175
ethyl 2-(2-methyl-6-propanoylphenyl)acetate
CID 134614867
1-bromo-3-(2-bromo-3-methylphenyl)propan-2-one
CID 131052304
ethyl 2-(3-bromo-2-oxopropyl)-6-hydroxybenzoate
CID 134641025
2-[2-(3-ethoxy-3-oxopropyl)-6-methylphenyl]acetic acid
CID 134614862
ethyl 2-(3-bromo-2-oxopropyl)-6-iodobenzoate
CID 134642723
ethyl 2-[3-(chloromethyl)-2,6-dimethylphenyl]acetate
CID 171019746
ethane;ethyl 2-[3-(bromomethyl)phenyl]acetate;methanamine
CID 143592739
ethyl 2-[3-methyl-2-(trifluoromethyl)phenyl]acetate
CID 134633126
1-bromo-3-[3-(bromomethyl)-2-methylphenyl]propan-2-one
CID 131611010
1-bromo-3-(3-ethyl-2-hydroxyphenyl)propan-2-one
CID 134616596
ethane;ethyl 2-(2-hydroxyphenyl)acetate
CID 153350759

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-bromo-2-oxopropyl)-6-methylphenyl]acetate?
The IUPAC name of ethyl 2-[2-(3-bromo-2-oxopropyl)-6-methylphenyl]acetate (CID 134631741) is ethyl 2-[2-(3-bromo-2-oxopropyl)-6-methylphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-(3-bromo-2-oxopropyl)-6-methylphenyl]acetate?
The canonical SMILES for ethyl 2-[2-(3-bromo-2-oxopropyl)-6-methylphenyl]acetate is CCOC(=O)Cc1c(C)cccc1CC(=O)CBr.
What is the InChIKey of ethyl 2-[2-(3-bromo-2-oxopropyl)-6-methylphenyl]acetate?
The InChIKey is CWJJURUAIFWIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-3-18-14(17)8-13-10(2)5-4-6-11(13)7-12(16)9-15/h4-6H,3,7-9H2,1-2H3.
What are the key properties of ethyl 2-[2-(3-bromo-2-oxopropyl)-6-methylphenyl]acetate?
ethyl 2-[2-(3-bromo-2-oxopropyl)-6-methylphenyl]acetate has a molecular weight of 313.19 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-bromo-2-oxopropyl)-6-methylphenyl]acetate is sourced from PubChem (CID 134631741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).