6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoic acid

C15H29BrO4Si — CID 22559388

IUPAC6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoic acid
SMILESCC(Br)C(=O)C(C)(C)C(CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H29BrO4Si/c1-10(16)13(19)15(5,6)11(9-12(17)18)20-21(7,8)14(2,3)4/h10-11H,9H2,1-8H3,(H,17,18)
InChIKeyYIUXGKGNGXCXIA-UHFFFAOYSA-N
MW381.38 g/mol
LogP4.23
Rot. Bonds7

About 6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoic acid

6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoic acid (PubChem CID 22559388) has the molecular formula C15H29BrO4Si and a molecular weight of 381.38 g/mol. Its IUPAC name is 6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoic acid.

Molecular Properties

Compound Name6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoic acid
PubChem CID22559388
Molecular FormulaC15H29BrO4Si
Molecular Weight381.38 g/mol
Exact Mass380.10
IUPAC Name6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoic acid
SMILESCC(Br)C(=O)C(C)(C)C(CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H29BrO4Si/c1-10(16)13(19)15(5,6)11(9-12(17)18)20-21(7,8)14(2,3)4/h10-11H,9H2,1-8H3,(H,17,18)
InChIKeyYIUXGKGNGXCXIA-UHFFFAOYSA-N
XLogP4.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3s)-3-(Tert-butyl-dimethyl-silanyloxy)-4,4-dimethyl-5-oxo-heptanoic acid
CID 9966179
3-[Tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoic acid
CID 12080794
3-[Ethyl(dimethyl)silyl]oxy-3-(1-propanoylcyclobutyl)propanoic acid
CID 22244417
3-[4-Acetyl-6-bromo-2,2,4,6-tetramethyl-7-oxo-7-(3-triethoxysilylpropoxy)heptanoyl]oxypropanoic acid
CID 59707727
(3S)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoic acid
CID 72723383
(3S)-6-bromo-3-(tert-butyl-dimethyl-silanyloxy)-4,4-dimethyl-5-oxo-heptanoic acid methyl ester
CID 86591974
(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxoheptanoic acid
CID 87731325
3-[Tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-oxoheptanoic acid
CID 141091505
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoic acid;sulfane
CID 161056057

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoic acid?
The IUPAC name of 6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoic acid (CID 22559388) is 6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoic acid.
What is the SMILES notation for 6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoic acid?
The canonical SMILES for 6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoic acid is CC(Br)C(=O)C(C)(C)C(CC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoic acid?
The InChIKey is YIUXGKGNGXCXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29BrO4Si/c1-10(16)13(19)15(5,6)11(9-12(17)18)20-21(7,8)14(2,3)4/h10-11H,9H2,1-8H3,(H,17,18).
What are the key properties of 6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoic acid?
6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoic acid has a molecular weight of 381.38 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoic acid is sourced from PubChem (CID 22559388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).