(4-tert-butylphenyl)methyl benzoate

C18H20O2 — CID 57050026

IUPAC(4-tert-butylphenyl)methyl benzoate
SMILESCC(C)(C)c1ccc(COC(=O)c2ccccc2)cc1
InChIInChI=1S/C18H20O2/c1-18(2,3)16-11-9-14(10-12-16)13-20-17(19)15-7-5-4-6-8-15/h4-12H,13H2,1-3H3
InChIKeyGPHOLSWHPRJMDQ-UHFFFAOYSA-N
MW268.36 g/mol
LogP4.34
Rot. Bonds3

About (4-tert-butylphenyl)methyl benzoate

(4-tert-butylphenyl)methyl benzoate (PubChem CID 57050026) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl benzoate.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl benzoate
PubChem CID57050026
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name(4-tert-butylphenyl)methyl benzoate
SMILESCC(C)(C)c1ccc(COC(=O)c2ccccc2)cc1
InChIInChI=1S/C18H20O2/c1-18(2,3)16-11-9-14(10-12-16)13-20-17(19)15-7-5-4-6-8-15/h4-12H,13H2,1-3H3
InChIKeyGPHOLSWHPRJMDQ-UHFFFAOYSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl benzoate?
The IUPAC name of (4-tert-butylphenyl)methyl benzoate (CID 57050026) is (4-tert-butylphenyl)methyl benzoate.
What is the SMILES notation for (4-tert-butylphenyl)methyl benzoate?
The canonical SMILES for (4-tert-butylphenyl)methyl benzoate is CC(C)(C)c1ccc(COC(=O)c2ccccc2)cc1.
What is the InChIKey of (4-tert-butylphenyl)methyl benzoate?
The InChIKey is GPHOLSWHPRJMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-18(2,3)16-11-9-14(10-12-16)13-20-17(19)15-7-5-4-6-8-15/h4-12H,13H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)methyl benzoate?
(4-tert-butylphenyl)methyl benzoate has a molecular weight of 268.36 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl benzoate is sourced from PubChem (CID 57050026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).