tert-butyl 5-bromo-3,3-dimethylpentanoate

C11H21BrO2 — CID 167718322

IUPACtert-butyl 5-bromo-3,3-dimethylpentanoate
SMILESCC(C)(CCBr)CC(=O)OC(C)(C)C
InChIInChI=1S/C11H21BrO2/c1-10(2,3)14-9(13)8-11(4,5)6-7-12/h6-8H2,1-5H3
InChIKeyBSZHVIHSUDKWPQ-UHFFFAOYSA-N
MW265.19 g/mol
LogP3.53
Rot. Bonds4

About tert-butyl 5-bromo-3,3-dimethylpentanoate

tert-butyl 5-bromo-3,3-dimethylpentanoate (PubChem CID 167718322) has the molecular formula C11H21BrO2 and a molecular weight of 265.19 g/mol. Its IUPAC name is tert-butyl 5-bromo-3,3-dimethylpentanoate.

Molecular Properties

Compound Nametert-butyl 5-bromo-3,3-dimethylpentanoate
PubChem CID167718322
Molecular FormulaC11H21BrO2
Molecular Weight265.19 g/mol
Exact Mass264.07
IUPAC Nametert-butyl 5-bromo-3,3-dimethylpentanoate
SMILESCC(C)(CCBr)CC(=O)OC(C)(C)C
InChIInChI=1S/C11H21BrO2/c1-10(2,3)14-9(13)8-11(4,5)6-7-12/h6-8H2,1-5H3
InChIKeyBSZHVIHSUDKWPQ-UHFFFAOYSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 53.53
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

tert-butyl 5-bromo-3,3,5-trimethylhexanoate
CID 166705206
tert-butyl 5-cyano-3,3-dimethylpentanoate
CID 174438691
3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 15631255
tert-butyl 3,3-dimethylbutanoate;methane
CID 161060184
tert-butyl 4-hydrazinyl-3,3-dimethylbutanoate
CID 87168072
tert-butyl 2-(methylamino)acetate;ethane
CID 143004820
tert-butyl 3,3,5-trimethylheptanoate
CID 90721899
(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid
CID 159806764
ditert-butyl 2-(2-aminoethyl)-2-methylbutanedioate;hydrochloride
CID 158367193
tert-butyl 2-aminoacetate;ethane
CID 143116857
tert-butyl 2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]acetate
CID 126480423
tert-butyl 3-(tert-butylamino)-3-methylbutanoate
CID 173368452

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-3,3-dimethylpentanoate?
The IUPAC name of tert-butyl 5-bromo-3,3-dimethylpentanoate (CID 167718322) is tert-butyl 5-bromo-3,3-dimethylpentanoate.
What is the SMILES notation for tert-butyl 5-bromo-3,3-dimethylpentanoate?
The canonical SMILES for tert-butyl 5-bromo-3,3-dimethylpentanoate is CC(C)(CCBr)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-bromo-3,3-dimethylpentanoate?
The InChIKey is BSZHVIHSUDKWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrO2/c1-10(2,3)14-9(13)8-11(4,5)6-7-12/h6-8H2,1-5H3.
What are the key properties of tert-butyl 5-bromo-3,3-dimethylpentanoate?
tert-butyl 5-bromo-3,3-dimethylpentanoate has a molecular weight of 265.19 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-3,3-dimethylpentanoate is sourced from PubChem (CID 167718322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).