[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] 2-[4-(2-methylpropyl)phenyl]propanoate

C26H36O3 — CID 122589315

IUPAC[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCc1cc(C)c(C(C)(C)CCO)c(OC(=O)C(C)c2ccc(CC(C)C)cc2)c1
InChIInChI=1S/C26H36O3/c1-17(2)14-21-8-10-22(11-9-21)20(5)25(28)29-23-16-18(3)15-19(4)24(23)26(6,7)12-13-27/h8-11,15-17,20,27H,12-14H2,1-7H3
InChIKeyRIZGRAVCHUBTJO-UHFFFAOYSA-N
MW396.57 g/mol
LogP5.87
Rot. Bonds8

About [2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] 2-[4-(2-methylpropyl)phenyl]propanoate

[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] 2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 122589315) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is [2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] 2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] 2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID122589315
Molecular FormulaC26H36O3
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Name[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCc1cc(C)c(C(C)(C)CCO)c(OC(=O)C(C)c2ccc(CC(C)C)cc2)c1
InChIInChI=1S/C26H36O3/c1-17(2)14-21-8-10-22(11-9-21)20(5)25(28)29-23-16-18(3)15-19(4)24(23)26(6,7)12-13-27/h8-11,15-17,20,27H,12-14H2,1-7H3
InChIKeyRIZGRAVCHUBTJO-UHFFFAOYSA-N
XLogP5.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 55.87
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-dimethylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate
CID 4073405
[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] decanoate
CID 155685112
[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 118682684
(2-oxochromen-3-yl) 2-[4-(2-methylpropyl)phenyl]propanoate
CID 141062878
[4-(2-methylpropyl)phenyl]-(2,4,6-trimethylphenyl)methanamine
CID 43106145
1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] 3-methylpentanedioate
CID 138688372
2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 10445655
(2R)-N-(3,5-dimethylphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 1228330
(2S)-N-(3,5-dimethylphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 1228329
[2-[4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] acetate
CID 166468593
3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoic acid
CID 10501488
(2R)-N-(2,4-dimethylphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 1228302

Frequently Asked Questions

What is the IUPAC name of [2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of [2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] 2-[4-(2-methylpropyl)phenyl]propanoate (CID 122589315) is [2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] 2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for [2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for [2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] 2-[4-(2-methylpropyl)phenyl]propanoate is Cc1cc(C)c(C(C)(C)CCO)c(OC(=O)C(C)c2ccc(CC(C)C)cc2)c1.
What is the InChIKey of [2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is RIZGRAVCHUBTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O3/c1-17(2)14-21-8-10-22(11-9-21)20(5)25(28)29-23-16-18(3)15-19(4)24(23)26(6,7)12-13-27/h8-11,15-17,20,27H,12-14H2,1-7H3.
What are the key properties of [2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] 2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 396.57 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] 2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 122589315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).