tert-butyl 4-(2-methylphenyl)benzoate

C18H20O2 — CID 139686014

IUPACtert-butyl 4-(2-methylphenyl)benzoate
SMILESCc1ccccc1-c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H20O2/c1-13-7-5-6-8-16(13)14-9-11-15(12-10-14)17(19)20-18(2,3)4/h5-12H,1-4H3
InChIKeyWJTYGMGIPREKNJ-UHFFFAOYSA-N
MW268.36 g/mol
LogP4.62
Rot. Bonds2

About tert-butyl 4-(2-methylphenyl)benzoate

tert-butyl 4-(2-methylphenyl)benzoate (PubChem CID 139686014) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is tert-butyl 4-(2-methylphenyl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(2-methylphenyl)benzoate
PubChem CID139686014
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Nametert-butyl 4-(2-methylphenyl)benzoate
SMILESCc1ccccc1-c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H20O2/c1-13-7-5-6-8-16(13)14-9-11-15(12-10-14)17(19)20-18(2,3)4/h5-12H,1-4H3
InChIKeyWJTYGMGIPREKNJ-UHFFFAOYSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-methylphenyl)benzoate?
The IUPAC name of tert-butyl 4-(2-methylphenyl)benzoate (CID 139686014) is tert-butyl 4-(2-methylphenyl)benzoate.
What is the SMILES notation for tert-butyl 4-(2-methylphenyl)benzoate?
The canonical SMILES for tert-butyl 4-(2-methylphenyl)benzoate is Cc1ccccc1-c1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-(2-methylphenyl)benzoate?
The InChIKey is WJTYGMGIPREKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-13-7-5-6-8-16(13)14-9-11-15(12-10-14)17(19)20-18(2,3)4/h5-12H,1-4H3.
What are the key properties of tert-butyl 4-(2-methylphenyl)benzoate?
tert-butyl 4-(2-methylphenyl)benzoate has a molecular weight of 268.36 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-methylphenyl)benzoate is sourced from PubChem (CID 139686014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).