(4-tert-butyl-2,6-dimethylphenyl)methyl 2-hydroxy-4-methylbenzoate

C21H26O3 — CID 4222789

IUPAC(4-tert-butyl-2,6-dimethylphenyl)methyl 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2c(C)cc(C(C)(C)C)cc2C)c(O)c1
InChIInChI=1S/C21H26O3/c1-13-7-8-17(19(22)9-13)20(23)24-12-18-14(2)10-16(11-15(18)3)21(4,5)6/h7-11,22H,12H2,1-6H3
InChIKeyGQIGOAOXRWNNIU-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.97
Rot. Bonds3

About (4-tert-butyl-2,6-dimethylphenyl)methyl 2-hydroxy-4-methylbenzoate

(4-tert-butyl-2,6-dimethylphenyl)methyl 2-hydroxy-4-methylbenzoate (PubChem CID 4222789) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (4-tert-butyl-2,6-dimethylphenyl)methyl 2-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Name(4-tert-butyl-2,6-dimethylphenyl)methyl 2-hydroxy-4-methylbenzoate
PubChem CID4222789
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(4-tert-butyl-2,6-dimethylphenyl)methyl 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2c(C)cc(C(C)(C)C)cc2C)c(O)c1
InChIInChI=1S/C21H26O3/c1-13-7-8-17(19(22)9-13)20(23)24-12-18-14(2)10-16(11-15(18)3)21(4,5)6/h7-11,22H,12H2,1-6H3
InChIKeyGQIGOAOXRWNNIU-UHFFFAOYSA-N
XLogP4.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-tert-butyl-2,6-dimethylphenyl)methyl 2,4-dihydroxybenzoate
CID 5123968
amino 2-hydroxy-4-methylbenzoate
CID 174368722
(4-tert-butyl-2,6-dimethylphenyl)methyl 2,5-dimethoxybenzoate
CID 7487725
(4-fluorophenyl)methyl 2-hydroxy-4-methylbenzoate
CID 7290825
(2-amino-2-oxoethyl) 2-hydroxy-4-methylbenzoate
CID 2469983
(4-tert-butyl-2,6-dimethylphenyl)methyl 3-hydroxybenzoate
CID 23850196
(2-chlorophenyl)methyl 2-hydroxy-4-methylbenzoate
CID 2611649
(4-tert-butyl-2,6-dimethylphenyl)methyl 2,6-dimethoxybenzoate
CID 3500563
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-hydroxy-4-methylbenzoate
CID 31047257
[2-(dimethylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7567601
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870764
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 8581768

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)methyl 2-hydroxy-4-methylbenzoate?
The IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)methyl 2-hydroxy-4-methylbenzoate (CID 4222789) is (4-tert-butyl-2,6-dimethylphenyl)methyl 2-hydroxy-4-methylbenzoate.
What is the SMILES notation for (4-tert-butyl-2,6-dimethylphenyl)methyl 2-hydroxy-4-methylbenzoate?
The canonical SMILES for (4-tert-butyl-2,6-dimethylphenyl)methyl 2-hydroxy-4-methylbenzoate is Cc1ccc(C(=O)OCc2c(C)cc(C(C)(C)C)cc2C)c(O)c1.
What is the InChIKey of (4-tert-butyl-2,6-dimethylphenyl)methyl 2-hydroxy-4-methylbenzoate?
The InChIKey is GQIGOAOXRWNNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-13-7-8-17(19(22)9-13)20(23)24-12-18-14(2)10-16(11-15(18)3)21(4,5)6/h7-11,22H,12H2,1-6H3.
What are the key properties of (4-tert-butyl-2,6-dimethylphenyl)methyl 2-hydroxy-4-methylbenzoate?
(4-tert-butyl-2,6-dimethylphenyl)methyl 2-hydroxy-4-methylbenzoate has a molecular weight of 326.44 g/mol, XLogP of 4.97, 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 2-hydroxy-4-methylbenzoate is sourced from PubChem (CID 4222789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).