(4-tert-butyl-2,6-dimethylphenyl)methyl 3-hydroxybenzoate

C20H24O3 — CID 23850196

IUPAC(4-tert-butyl-2,6-dimethylphenyl)methyl 3-hydroxybenzoate
SMILESCc1cc(C(C)(C)C)cc(C)c1COC(=O)c1cccc(O)c1
InChIInChI=1S/C20H24O3/c1-13-9-16(20(3,4)5)10-14(2)18(13)12-23-19(22)15-7-6-8-17(21)11-15/h6-11,21H,12H2,1-5H3
InChIKeyJWGHBCZOYIEJFN-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.66
Rot. Bonds3

About (4-tert-butyl-2,6-dimethylphenyl)methyl 3-hydroxybenzoate

(4-tert-butyl-2,6-dimethylphenyl)methyl 3-hydroxybenzoate (PubChem CID 23850196) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is (4-tert-butyl-2,6-dimethylphenyl)methyl 3-hydroxybenzoate.

Molecular Properties

Compound Name(4-tert-butyl-2,6-dimethylphenyl)methyl 3-hydroxybenzoate
PubChem CID23850196
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name(4-tert-butyl-2,6-dimethylphenyl)methyl 3-hydroxybenzoate
SMILESCc1cc(C(C)(C)C)cc(C)c1COC(=O)c1cccc(O)c1
InChIInChI=1S/C20H24O3/c1-13-9-16(20(3,4)5)10-14(2)18(13)12-23-19(22)15-7-6-8-17(21)11-15/h6-11,21H,12H2,1-5H3
InChIKeyJWGHBCZOYIEJFN-UHFFFAOYSA-N
XLogP4.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-tert-butyl-2,6-dimethylphenyl)methyl 2,6-dimethoxybenzoate
CID 3500563
(4-tert-butyl-2,6-dimethylphenyl)methyl 2,4-dihydroxybenzoate
CID 5123968
(2,4,6-trimethylphenyl)methyl 3-aminobenzoate
CID 62548298
(3-methylphenyl)methyl 3-hydroxybenzoate
CID 44587285
(4-tert-butyl-2,6-dimethylphenyl)methyl 3,4,5-trimethoxybenzoate
CID 2425617
benzyl 3-hydroxybenzoate
CID 11736317
(4-tert-butyl-2,6-dimethylphenyl)methyl 2-hydroxy-4-methylbenzoate
CID 4222789
benzyl 3-tert-butylbenzoate
CID 59132221
benzyl 3-tert-butyl-5-hydroxybenzoate
CID 178098727
(2,4,6-trimethylphenyl)methyl 3-amino-4-methylbenzoate
CID 63450626
[2-(2-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628242
diethyl benzene-1,3-dicarboxylate
CID 12491

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)methyl 3-hydroxybenzoate?
The IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)methyl 3-hydroxybenzoate (CID 23850196) is (4-tert-butyl-2,6-dimethylphenyl)methyl 3-hydroxybenzoate.
What is the SMILES notation for (4-tert-butyl-2,6-dimethylphenyl)methyl 3-hydroxybenzoate?
The canonical SMILES for (4-tert-butyl-2,6-dimethylphenyl)methyl 3-hydroxybenzoate is Cc1cc(C(C)(C)C)cc(C)c1COC(=O)c1cccc(O)c1.
What is the InChIKey of (4-tert-butyl-2,6-dimethylphenyl)methyl 3-hydroxybenzoate?
The InChIKey is JWGHBCZOYIEJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-13-9-16(20(3,4)5)10-14(2)18(13)12-23-19(22)15-7-6-8-17(21)11-15/h6-11,21H,12H2,1-5H3.
What are the key properties of (4-tert-butyl-2,6-dimethylphenyl)methyl 3-hydroxybenzoate?
(4-tert-butyl-2,6-dimethylphenyl)methyl 3-hydroxybenzoate has a molecular weight of 312.41 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2,6-dimethylphenyl)methyl 3-hydroxybenzoate is sourced from PubChem (CID 23850196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).