[2,4-bis(2-methylbutan-2-yl)phenyl] 3-tert-butyl-4-hydroxybenzoate

C27H38O3 — CID 14765967

IUPAC[2,4-bis(2-methylbutan-2-yl)phenyl] 3-tert-butyl-4-hydroxybenzoate
SMILESCCC(C)(C)c1ccc(OC(=O)c2ccc(O)c(C(C)(C)C)c2)c(C(C)(C)CC)c1
InChIInChI=1S/C27H38O3/c1-10-26(6,7)19-13-15-23(21(17-19)27(8,9)11-2)30-24(29)18-12-14-22(28)20(16-18)25(3,4)5/h12-17,28H,10-11H2,1-9H3
InChIKeyRGKJDLAIODNTAP-UHFFFAOYSA-N
MW410.60 g/mol
LogP7.28
Rot. Bonds6

About [2,4-bis(2-methylbutan-2-yl)phenyl] 3-tert-butyl-4-hydroxybenzoate

[2,4-bis(2-methylbutan-2-yl)phenyl] 3-tert-butyl-4-hydroxybenzoate (PubChem CID 14765967) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is [2,4-bis(2-methylbutan-2-yl)phenyl] 3-tert-butyl-4-hydroxybenzoate.

Molecular Properties

Compound Name[2,4-bis(2-methylbutan-2-yl)phenyl] 3-tert-butyl-4-hydroxybenzoate
PubChem CID14765967
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
IUPAC Name[2,4-bis(2-methylbutan-2-yl)phenyl] 3-tert-butyl-4-hydroxybenzoate
SMILESCCC(C)(C)c1ccc(OC(=O)c2ccc(O)c(C(C)(C)C)c2)c(C(C)(C)CC)c1
InChIInChI=1S/C27H38O3/c1-10-26(6,7)19-13-15-23(21(17-19)27(8,9)11-2)30-24(29)18-12-14-22(28)20(16-18)25(3,4)5/h12-17,28H,10-11H2,1-9H3
InChIKeyRGKJDLAIODNTAP-UHFFFAOYSA-N
XLogP7.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 57.28
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] 4-hydroxybenzoate
CID 20611974
[2,4-bis(2-methylbutan-2-yl)phenyl] 3,5-ditert-butylbenzoate
CID 57060342
1-O-[2,4-bis(2-methylbutan-2-yl)phenyl] 2-O-[2-(2-methylbutan-2-yl)phenyl] benzene-1,2-dicarboxylate
CID 21340048
[2-tert-butyl-4-(2-methylbutan-2-yl)phenyl] methyl carbonate
CID 138660138
(2,4-ditert-butylphenyl) 3,5-ditert-butylbenzoate
CID 15501021
tert-butyl 3-tert-butyl-4-hydroxybenzoate
CID 86036715
(2,3-ditert-butylphenyl) 4-hydroxy-3,5-bis(2-methylbutan-2-yl)benzoate
CID 88706173
(2,4-ditert-butylphenyl) 4-hydroxy-3,5-dimethoxybenzoate
CID 177108131
[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
bis(3-tert-butyl-4-hydroxyphenyl)methanone
CID 57066598
phenyl 4-(2-methylbutan-2-yl)benzoate
CID 67160736

Frequently Asked Questions

What is the IUPAC name of [2,4-bis(2-methylbutan-2-yl)phenyl] 3-tert-butyl-4-hydroxybenzoate?
The IUPAC name of [2,4-bis(2-methylbutan-2-yl)phenyl] 3-tert-butyl-4-hydroxybenzoate (CID 14765967) is [2,4-bis(2-methylbutan-2-yl)phenyl] 3-tert-butyl-4-hydroxybenzoate.
What is the SMILES notation for [2,4-bis(2-methylbutan-2-yl)phenyl] 3-tert-butyl-4-hydroxybenzoate?
The canonical SMILES for [2,4-bis(2-methylbutan-2-yl)phenyl] 3-tert-butyl-4-hydroxybenzoate is CCC(C)(C)c1ccc(OC(=O)c2ccc(O)c(C(C)(C)C)c2)c(C(C)(C)CC)c1.
What is the InChIKey of [2,4-bis(2-methylbutan-2-yl)phenyl] 3-tert-butyl-4-hydroxybenzoate?
The InChIKey is RGKJDLAIODNTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O3/c1-10-26(6,7)19-13-15-23(21(17-19)27(8,9)11-2)30-24(29)18-12-14-22(28)20(16-18)25(3,4)5/h12-17,28H,10-11H2,1-9H3.
What are the key properties of [2,4-bis(2-methylbutan-2-yl)phenyl] 3-tert-butyl-4-hydroxybenzoate?
[2,4-bis(2-methylbutan-2-yl)phenyl] 3-tert-butyl-4-hydroxybenzoate has a molecular weight of 410.60 g/mol, XLogP of 7.28, 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] 3-tert-butyl-4-hydroxybenzoate is sourced from PubChem (CID 14765967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).