[2,4-bis(2-methylbutan-2-yl)phenyl] 4-hydroxybenzoate

C23H30O3 — CID 20611974

IUPAC[2,4-bis(2-methylbutan-2-yl)phenyl] 4-hydroxybenzoate
SMILESCCC(C)(C)c1ccc(OC(=O)c2ccc(O)cc2)c(C(C)(C)CC)c1
InChIInChI=1S/C23H30O3/c1-7-22(3,4)17-11-14-20(19(15-17)23(5,6)8-2)26-21(25)16-9-12-18(24)13-10-16/h9-15,24H,7-8H2,1-6H3
InChIKeyIEIPWXDTCYBUME-UHFFFAOYSA-N
MW354.49 g/mol
LogP5.99
Rot. Bonds6

About [2,4-bis(2-methylbutan-2-yl)phenyl] 4-hydroxybenzoate

[2,4-bis(2-methylbutan-2-yl)phenyl] 4-hydroxybenzoate (PubChem CID 20611974) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is [2,4-bis(2-methylbutan-2-yl)phenyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[2,4-bis(2-methylbutan-2-yl)phenyl] 4-hydroxybenzoate
PubChem CID20611974
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name[2,4-bis(2-methylbutan-2-yl)phenyl] 4-hydroxybenzoate
SMILESCCC(C)(C)c1ccc(OC(=O)c2ccc(O)cc2)c(C(C)(C)CC)c1
InChIInChI=1S/C23H30O3/c1-7-22(3,4)17-11-14-20(19(15-17)23(5,6)8-2)26-21(25)16-9-12-18(24)13-10-16/h9-15,24H,7-8H2,1-6H3
InChIKeyIEIPWXDTCYBUME-UHFFFAOYSA-N
XLogP5.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2,4-bis(2-methylbutan-2-yl)phenyl] 3,5-ditert-butylbenzoate
CID 57060342
[2,4-bis(2-methylbutan-2-yl)phenyl] 3-tert-butyl-4-hydroxybenzoate
CID 14765967
1-O-[2,4-bis(2-methylbutan-2-yl)phenyl] 2-O-[2-(2-methylbutan-2-yl)phenyl] benzene-1,2-dicarboxylate
CID 21340048
phenyl 4-(2-methylbutan-2-yl)benzoate
CID 67160736
[2-tert-butyl-4-(2-methylbutan-2-yl)phenyl] methyl carbonate
CID 138660138
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-tert-butyl-5-hydroxybenzamide
CID 19373450
[4-(2-methylbutan-2-yl)phenyl] 4-methoxybenzoate
CID 23010917
methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-5-(methoxymethyl)benzoate
CID 19373458
[2,4-bis(2-methylbutan-2-yl)phenyl] dihydrogen phosphite
CID 19899887
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-2-ol
CID 163614465
2,4-bis(2-methylbutan-2-yl)benzamide
CID 91508673
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-1-ol
CID 18957392

Frequently Asked Questions

What is the IUPAC name of [2,4-bis(2-methylbutan-2-yl)phenyl] 4-hydroxybenzoate?
The IUPAC name of [2,4-bis(2-methylbutan-2-yl)phenyl] 4-hydroxybenzoate (CID 20611974) is [2,4-bis(2-methylbutan-2-yl)phenyl] 4-hydroxybenzoate.
What is the SMILES notation for [2,4-bis(2-methylbutan-2-yl)phenyl] 4-hydroxybenzoate?
The canonical SMILES for [2,4-bis(2-methylbutan-2-yl)phenyl] 4-hydroxybenzoate is CCC(C)(C)c1ccc(OC(=O)c2ccc(O)cc2)c(C(C)(C)CC)c1.
What is the InChIKey of [2,4-bis(2-methylbutan-2-yl)phenyl] 4-hydroxybenzoate?
The InChIKey is IEIPWXDTCYBUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O3/c1-7-22(3,4)17-11-14-20(19(15-17)23(5,6)8-2)26-21(25)16-9-12-18(24)13-10-16/h9-15,24H,7-8H2,1-6H3.
What are the key properties of [2,4-bis(2-methylbutan-2-yl)phenyl] 4-hydroxybenzoate?
[2,4-bis(2-methylbutan-2-yl)phenyl] 4-hydroxybenzoate has a molecular weight of 354.49 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis(2-methylbutan-2-yl)phenyl] 4-hydroxybenzoate is sourced from PubChem (CID 20611974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).