tert-butyl 5-bromo-3,3,5-trimethylhexanoate

C13H25BrO2 — CID 166705206

IUPACtert-butyl 5-bromo-3,3,5-trimethylhexanoate
SMILESCC(C)(Br)CC(C)(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C13H25BrO2/c1-11(2,3)16-10(15)8-12(4,5)9-13(6,7)14/h8-9H2,1-7H3
InChIKeyCIJQXIUGNDYLGK-UHFFFAOYSA-N
MW293.25 g/mol
LogP4.31
Rot. Bonds4

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

tert-butyl 5-bromo-3,3,5-trimethylhexanoate (PubChem CID 166705206) has the molecular formula C13H25BrO2 and a molecular weight of 293.25 g/mol. Its IUPAC name is tert-butyl 5-bromo-3,3,5-trimethylhexanoate.

Molecular Properties

Compound Nametert-butyl 5-bromo-3,3,5-trimethylhexanoate
PubChem CID166705206
Molecular FormulaC13H25BrO2
Molecular Weight293.25 g/mol
Exact Mass292.10
IUPAC Nametert-butyl 5-bromo-3,3,5-trimethylhexanoate
SMILESCC(C)(Br)CC(C)(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C13H25BrO2/c1-11(2,3)16-10(15)8-12(4,5)9-13(6,7)14/h8-9H2,1-7H3
InChIKeyCIJQXIUGNDYLGK-UHFFFAOYSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 54.31
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-dimethylpentanoate
CID 167718322
3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 15631255
tert-butyl 3,3-dimethylbutanoate;methane
CID 161060184
tert-butyl N-(5-bromo-3,3,5-trimethylhexyl)carbamate
CID 166705207
tert-butyl 4-hydrazinyl-3,3-dimethylbutanoate
CID 87168072
tert-butyl 5-cyano-3,3-dimethylpentanoate
CID 174438691
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
tert-butyl 3-(tert-butylamino)-3-methylbutanoate
CID 173368452
2,2-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 91245565
1-O-tert-butyl 2-O,2-O-dimethyl 4-bromopent-4-ene-1,2,2-tricarboxylate
CID 11122076
methyl 5-bromo-3,3,5-trimethylheptanoate
CID 89376029

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-3,3,5-trimethylhexanoate?
The IUPAC name of tert-butyl 5-bromo-3,3,5-trimethylhexanoate (CID 166705206) is tert-butyl 5-bromo-3,3,5-trimethylhexanoate.
What is the SMILES notation for tert-butyl 5-bromo-3,3,5-trimethylhexanoate?
The canonical SMILES for tert-butyl 5-bromo-3,3,5-trimethylhexanoate is CC(C)(Br)CC(C)(C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-bromo-3,3,5-trimethylhexanoate?
The InChIKey is CIJQXIUGNDYLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BrO2/c1-11(2,3)16-10(15)8-12(4,5)9-13(6,7)14/h8-9H2,1-7H3.
What are the key properties of tert-butyl 5-bromo-3,3,5-trimethylhexanoate?
tert-butyl 5-bromo-3,3,5-trimethylhexanoate has a molecular weight of 293.25 g/mol, XLogP of 4.31, 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-3,3,5-trimethylhexanoate is sourced from PubChem (CID 166705206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).