2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-3-methylbenzoic acid

C14H21ClO3Si — CID 167726128

IUPAC2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-3-methylbenzoic acid
SMILESCc1ccc(Cl)c(C(=O)O)c1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H21ClO3Si/c1-9-7-8-10(15)11(13(16)17)12(9)18-19(5,6)14(2,3)4/h7-8H,1-6H3,(H,16,17)
InChIKeyWIUIDFOLOSGOFH-UHFFFAOYSA-N
MW300.86 g/mol
LogP4.73
Rot. Bonds3

About 2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-3-methylbenzoic acid

2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-3-methylbenzoic acid (PubChem CID 167726128) has the molecular formula C14H21ClO3Si and a molecular weight of 300.86 g/mol. Its IUPAC name is 2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-3-methylbenzoic acid
PubChem CID167726128
Molecular FormulaC14H21ClO3Si
Molecular Weight300.86 g/mol
Exact Mass300.09
IUPAC Name2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-3-methylbenzoic acid
SMILESCc1ccc(Cl)c(C(=O)O)c1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H21ClO3Si/c1-9-7-8-10(15)11(13(16)17)12(9)18-19(5,6)14(2,3)4/h7-8H,1-6H3,(H,16,17)
InChIKeyWIUIDFOLOSGOFH-UHFFFAOYSA-N
XLogP4.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.86
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-3-methylbenzoic acid?
The IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-3-methylbenzoic acid (CID 167726128) is 2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-3-methylbenzoic acid.
What is the SMILES notation for 2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-3-methylbenzoic acid?
The canonical SMILES for 2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-3-methylbenzoic acid is Cc1ccc(Cl)c(C(=O)O)c1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-3-methylbenzoic acid?
The InChIKey is WIUIDFOLOSGOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO3Si/c1-9-7-8-10(15)11(13(16)17)12(9)18-19(5,6)14(2,3)4/h7-8H,1-6H3,(H,16,17).
What are the key properties of 2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-3-methylbenzoic acid?
2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-3-methylbenzoic acid has a molecular weight of 300.86 g/mol, XLogP of 4.73, 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-6-chloro-3-methylbenzoic acid is sourced from PubChem (CID 167726128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).