ethyl 8-(3-bromo-4-methylphenyl)-8-oxooctanoate

C17H23BrO3 — CID 24727479

IUPACethyl 8-(3-bromo-4-methylphenyl)-8-oxooctanoate
SMILESCCOC(=O)CCCCCCC(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C17H23BrO3/c1-3-21-17(20)9-7-5-4-6-8-16(19)14-11-10-13(2)15(18)12-14/h10-12H,3-9H2,1-2H3
InChIKeyUDSKLKVXELFLEF-UHFFFAOYSA-N
MW355.27 g/mol
LogP4.84
Rot. Bonds9

About ethyl 8-(3-bromo-4-methylphenyl)-8-oxooctanoate

ethyl 8-(3-bromo-4-methylphenyl)-8-oxooctanoate (PubChem CID 24727479) has the molecular formula C17H23BrO3 and a molecular weight of 355.27 g/mol. Its IUPAC name is ethyl 8-(3-bromo-4-methylphenyl)-8-oxooctanoate.

Molecular Properties

Compound Nameethyl 8-(3-bromo-4-methylphenyl)-8-oxooctanoate
PubChem CID24727479
Molecular FormulaC17H23BrO3
Molecular Weight355.27 g/mol
Exact Mass354.08
IUPAC Nameethyl 8-(3-bromo-4-methylphenyl)-8-oxooctanoate
SMILESCCOC(=O)CCCCCCC(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C17H23BrO3/c1-3-21-17(20)9-7-5-4-6-8-16(19)14-11-10-13(2)15(18)12-14/h10-12H,3-9H2,1-2H3
InChIKeyUDSKLKVXELFLEF-UHFFFAOYSA-N
XLogP4.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-4-methylphenyl)undecan-1-one
CID 114968881
ethyl 7-(4-methylphenyl)-7-oxoheptanoate
CID 24727327
ethyl 6-(3-methylphenyl)-6-oxohexanoate
CID 24727324
1-(4-amino-3-bromophenyl)decan-1-one
CID 65426067
ethyl 5-[4-(chloromethyl)phenyl]-5-oxopentanoate
CID 157064141
ethyl 7-oxo-7-(4-propan-2-yloxyphenyl)heptanoate
CID 24727573
ethyl 2-[2-bromo-4-(3-bromopropanoyl)phenyl]acetate
CID 134631936
ethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 24727520
ethyl 5-[3-(3-ethoxy-3-oxopropyl)-4-hydroxyphenyl]-5-oxopentanoate
CID 54397227
ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate
CID 24727585
1-(3,4-dimethylphenyl)tetradecan-1-one
CID 146006499
1-(3,4-dimethylphenyl)undecan-1-one
CID 114968936

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(3-bromo-4-methylphenyl)-8-oxooctanoate?
The IUPAC name of ethyl 8-(3-bromo-4-methylphenyl)-8-oxooctanoate (CID 24727479) is ethyl 8-(3-bromo-4-methylphenyl)-8-oxooctanoate.
What is the SMILES notation for ethyl 8-(3-bromo-4-methylphenyl)-8-oxooctanoate?
The canonical SMILES for ethyl 8-(3-bromo-4-methylphenyl)-8-oxooctanoate is CCOC(=O)CCCCCCC(=O)c1ccc(C)c(Br)c1.
What is the InChIKey of ethyl 8-(3-bromo-4-methylphenyl)-8-oxooctanoate?
The InChIKey is UDSKLKVXELFLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO3/c1-3-21-17(20)9-7-5-4-6-8-16(19)14-11-10-13(2)15(18)12-14/h10-12H,3-9H2,1-2H3.
What are the key properties of ethyl 8-(3-bromo-4-methylphenyl)-8-oxooctanoate?
ethyl 8-(3-bromo-4-methylphenyl)-8-oxooctanoate has a molecular weight of 355.27 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(3-bromo-4-methylphenyl)-8-oxooctanoate is sourced from PubChem (CID 24727479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).