[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] 4-bromobutanoate

C17H23BrO3 — CID 18521566

IUPAC[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] 4-bromobutanoate
SMILESCc1cc(C)c(C(C)(C)CC=O)c(OC(=O)CCCBr)c1
InChIInChI=1S/C17H23BrO3/c1-12-10-13(2)16(17(3,4)7-9-19)14(11-12)21-15(20)6-5-8-18/h9-11H,5-8H2,1-4H3
InChIKeyQHHUNOLHRNQDIO-UHFFFAOYSA-N
MW355.27 g/mol
LogP4.25
Rot. Bonds7

About [3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] 4-bromobutanoate

[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] 4-bromobutanoate (PubChem CID 18521566) has the molecular formula C17H23BrO3 and a molecular weight of 355.27 g/mol. Its IUPAC name is [3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] 4-bromobutanoate.

Molecular Properties

Compound Name[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] 4-bromobutanoate
PubChem CID18521566
Molecular FormulaC17H23BrO3
Molecular Weight355.27 g/mol
Exact Mass354.08
IUPAC Name[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] 4-bromobutanoate
SMILESCc1cc(C)c(C(C)(C)CC=O)c(OC(=O)CCCBr)c1
InChIInChI=1S/C17H23BrO3/c1-12-10-13(2)16(17(3,4)7-9-19)14(11-12)21-15(20)6-5-8-18/h9-11H,5-8H2,1-4H3
InChIKeyQHHUNOLHRNQDIO-UHFFFAOYSA-N
XLogP4.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] propanoate;ethane
CID 145016623
[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] 4-azidobutanoate
CID 150065699
[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] decanoate
CID 155685112
3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoic acid
CID 10501488
[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] diethyl phosphate
CID 122589227
[2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]carbonylmercury
CID 153400800
[2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] acetate;2-methylnonan-3-one
CID 156861229
(2,3,5-trimethylphenyl) octanoate
CID 177246695
[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate
CID 171526449
sodium 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanethioate
CID 140866927
sodium 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanethioate
CID 159986070
5-(2,4-dimethyl-6-propan-2-yloxyphenyl)-2,5-dimethylhexan-3-one
CID 122674449

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] 4-bromobutanoate?
The IUPAC name of [3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] 4-bromobutanoate (CID 18521566) is [3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] 4-bromobutanoate.
What is the SMILES notation for [3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] 4-bromobutanoate?
The canonical SMILES for [3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] 4-bromobutanoate is Cc1cc(C)c(C(C)(C)CC=O)c(OC(=O)CCCBr)c1.
What is the InChIKey of [3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] 4-bromobutanoate?
The InChIKey is QHHUNOLHRNQDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO3/c1-12-10-13(2)16(17(3,4)7-9-19)14(11-12)21-15(20)6-5-8-18/h9-11H,5-8H2,1-4H3.
What are the key properties of [3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] 4-bromobutanoate?
[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] 4-bromobutanoate has a molecular weight of 355.27 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] 4-bromobutanoate is sourced from PubChem (CID 18521566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).