tert-butyl 5-(4-bromophenyl)-5-oxopentanoate

C15H19BrO3 — CID 146502314

IUPACtert-butyl 5-(4-bromophenyl)-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CCCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H19BrO3/c1-15(2,3)19-14(18)6-4-5-13(17)11-7-9-12(16)10-8-11/h7-10H,4-6H2,1-3H3
InChIKeyQTCQAVPFBVTNAL-UHFFFAOYSA-N
MW327.22 g/mol
LogP4.14
Rot. Bonds5

About tert-butyl 5-(4-bromophenyl)-5-oxopentanoate

tert-butyl 5-(4-bromophenyl)-5-oxopentanoate (PubChem CID 146502314) has the molecular formula C15H19BrO3 and a molecular weight of 327.22 g/mol. Its IUPAC name is tert-butyl 5-(4-bromophenyl)-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 5-(4-bromophenyl)-5-oxopentanoate
PubChem CID146502314
Molecular FormulaC15H19BrO3
Molecular Weight327.22 g/mol
Exact Mass326.05
IUPAC Nametert-butyl 5-(4-bromophenyl)-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CCCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H19BrO3/c1-15(2,3)19-14(18)6-4-5-13(17)11-7-9-12(16)10-8-11/h7-10H,4-6H2,1-3H3
InChIKeyQTCQAVPFBVTNAL-UHFFFAOYSA-N
XLogP4.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 5-(4-bromophenyl)-5-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(4-tert-butylphenyl)-4-oxobutanoate
CID 172638936
ditert-butyl pentanedioate
CID 3016405
tert-butyl 4-oxo-4-phenylbutanoate
CID 11746573
1-(4-bromophenyl)-4-tert-butylsulfanylbutan-1-one
CID 43218955
[2-(4-bromophenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734293
1-(4-bromophenyl)-4-fluorobutan-1-one
CID 67476935
tert-butyl 2-(4-bromophenyl)sulfinylacetate
CID 142845757
4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-1-one
CID 146005406
tert-butyl 5-methyl-7-(4-methylphenyl)-7-oxoheptanoate
CID 158309959
4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]benzoic acid
CID 172541501
1-(4-bromophenyl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]butan-1-one
CID 79389968
tert-butyl (4S)-4-(4-bromophenoxy)pentanoate
CID 153054942

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-bromophenyl)-5-oxopentanoate?
The IUPAC name of tert-butyl 5-(4-bromophenyl)-5-oxopentanoate (CID 146502314) is tert-butyl 5-(4-bromophenyl)-5-oxopentanoate.
What is the SMILES notation for tert-butyl 5-(4-bromophenyl)-5-oxopentanoate?
The canonical SMILES for tert-butyl 5-(4-bromophenyl)-5-oxopentanoate is CC(C)(C)OC(=O)CCCC(=O)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl 5-(4-bromophenyl)-5-oxopentanoate?
The InChIKey is QTCQAVPFBVTNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO3/c1-15(2,3)19-14(18)6-4-5-13(17)11-7-9-12(16)10-8-11/h7-10H,4-6H2,1-3H3.
What are the key properties of tert-butyl 5-(4-bromophenyl)-5-oxopentanoate?
tert-butyl 5-(4-bromophenyl)-5-oxopentanoate has a molecular weight of 327.22 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-bromophenyl)-5-oxopentanoate is sourced from PubChem (CID 146502314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).