[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-ethylhexanoate

C16H21BrO3 — CID 2349839

IUPAC[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-ethylhexanoate
SMILESCCCC[C@H](CC)C(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H21BrO3/c1-3-5-6-12(4-2)16(19)20-11-15(18)13-7-9-14(17)10-8-13/h7-10,12H,3-6,11H2,1-2H3/t12-/m0/s1
InChIKeyRPTBYIUPRYSJTQ-LBPRGKRZSA-N
MW341.25 g/mol
LogP4.39
Rot. Bonds8

About [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-ethylhexanoate

[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-ethylhexanoate (PubChem CID 2349839) has the molecular formula C16H21BrO3 and a molecular weight of 341.25 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-ethylhexanoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-ethylhexanoate
PubChem CID2349839
Molecular FormulaC16H21BrO3
Molecular Weight341.25 g/mol
Exact Mass340.07
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-ethylhexanoate
SMILESCCCC[C@H](CC)C(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H21BrO3/c1-3-5-6-12(4-2)16(19)20-11-15(18)13-7-9-14(17)10-8-13/h7-10,12H,3-6,11H2,1-2H3/t12-/m0/s1
InChIKeyRPTBYIUPRYSJTQ-LBPRGKRZSA-N
XLogP4.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] (2R)-2-ethylhexanoate
CID 2349838
[2-(3-bromophenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2404662
phenacyl 2-propylpentanoate
CID 3018234
1,3-bis(2-ethylhexanoyloxy)propan-2-yl benzoate
CID 165352471
[2-(4-bromophenyl)-2-oxoethyl] (7S)-7-hydroxydecanoate
CID 46209633
tridecan-5-yl 4-bromobenzoate
CID 603242
(2-methoxy-2-oxoethyl) 2-ethylhexanoate
CID 13468591
[2-(4-bromophenyl)-2-oxoethyl] 4-ethylbenzoate
CID 874966
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-ethylhexanoate
CID 139595108
2-[2-[(2R)-2-ethylhexanoyl]oxyethoxy]ethyl (2S)-2-ethylhexanoate
CID 92855750
carbonic acid;ethyl 2-ethylhexanoate
CID 175024500
3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate
CID 125473302

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-ethylhexanoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-ethylhexanoate (CID 2349839) is [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-ethylhexanoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-ethylhexanoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-ethylhexanoate is CCCC[C@H](CC)C(=O)OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-ethylhexanoate?
The InChIKey is RPTBYIUPRYSJTQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21BrO3/c1-3-5-6-12(4-2)16(19)20-11-15(18)13-7-9-14(17)10-8-13/h7-10,12H,3-6,11H2,1-2H3/t12-/m0/s1.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-ethylhexanoate?
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-ethylhexanoate has a molecular weight of 341.25 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-ethylhexanoate is sourced from PubChem (CID 2349839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).