2-[tert-butyl(dimethyl)silyl]oxy-4-iodobenzoic acid

C13H19IO3Si — CID 167731636

IUPAC2-[tert-butyl(dimethyl)silyl]oxy-4-iodobenzoic acid
SMILESCC(C)(C)[Si](C)(C)Oc1cc(I)ccc1C(=O)O
InChIInChI=1S/C13H19IO3Si/c1-13(2,3)18(4,5)17-11-8-9(14)6-7-10(11)12(15)16/h6-8H,1-5H3,(H,15,16)
InChIKeyPYBHRYJZRGWYLH-UHFFFAOYSA-N
MW378.28 g/mol
LogP4.37
Rot. Bonds3

About 2-[tert-butyl(dimethyl)silyl]oxy-4-iodobenzoic acid

2-[tert-butyl(dimethyl)silyl]oxy-4-iodobenzoic acid (PubChem CID 167731636) has the molecular formula C13H19IO3Si and a molecular weight of 378.28 g/mol. Its IUPAC name is 2-[tert-butyl(dimethyl)silyl]oxy-4-iodobenzoic acid.

Molecular Properties

Compound Name2-[tert-butyl(dimethyl)silyl]oxy-4-iodobenzoic acid
PubChem CID167731636
Molecular FormulaC13H19IO3Si
Molecular Weight378.28 g/mol
Exact Mass378.01
IUPAC Name2-[tert-butyl(dimethyl)silyl]oxy-4-iodobenzoic acid
SMILESCC(C)(C)[Si](C)(C)Oc1cc(I)ccc1C(=O)O
InChIInChI=1S/C13H19IO3Si/c1-13(2,3)18(4,5)17-11-8-9(14)6-7-10(11)12(15)16/h6-8H,1-5H3,(H,15,16)
InChIKeyPYBHRYJZRGWYLH-UHFFFAOYSA-N
XLogP4.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.28
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[tert-butyl(dimethyl)silyl]oxy-4-iodobenzoate
CID 167730897
4-amino-6-[tert-butyl(dimethyl)silyl]oxybenzene-1,3-dicarboxylic acid
CID 167716868
3-[2-[tert-butyl(dimethyl)silyl]oxy-5-iodophenyl]propanoic acid
CID 19375763
1-[2-[tert-butyl(dimethyl)silyl]oxy-4-chlorophenyl]ethanone
CID 167735081
methyl 4-iodo-2-trimethylsilyloxybenzoate
CID 167737475
[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-phenylmethanone
CID 91744472
methyl 4-bromo-2-[tert-butyl(dimethyl)silyl]oxybenzoate
CID 167729068
2-[tert-butyl(dimethyl)silyl]oxy-5-(methanesulfonamido)benzoic acid
CID 167723901
methyl 2-[tert-butyl(dimethyl)silyl]oxy-4-methoxybenzoate
CID 91737509
2-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxybenzoic acid
CID 175152418
2-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-3-methylbenzoic acid
CID 167742201
2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-N,N-diethylbenzamide
CID 11419229

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-4-iodobenzoic acid?
The IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-4-iodobenzoic acid (CID 167731636) is 2-[tert-butyl(dimethyl)silyl]oxy-4-iodobenzoic acid.
What is the SMILES notation for 2-[tert-butyl(dimethyl)silyl]oxy-4-iodobenzoic acid?
The canonical SMILES for 2-[tert-butyl(dimethyl)silyl]oxy-4-iodobenzoic acid is CC(C)(C)[Si](C)(C)Oc1cc(I)ccc1C(=O)O.
What is the InChIKey of 2-[tert-butyl(dimethyl)silyl]oxy-4-iodobenzoic acid?
The InChIKey is PYBHRYJZRGWYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IO3Si/c1-13(2,3)18(4,5)17-11-8-9(14)6-7-10(11)12(15)16/h6-8H,1-5H3,(H,15,16).
What are the key properties of 2-[tert-butyl(dimethyl)silyl]oxy-4-iodobenzoic acid?
2-[tert-butyl(dimethyl)silyl]oxy-4-iodobenzoic acid has a molecular weight of 378.28 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(dimethyl)silyl]oxy-4-iodobenzoic acid is sourced from PubChem (CID 167731636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).