4-[2-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dimethylphenyl]-2-methylbut-3-yn-2-ol

C36H44O4 — CID 139061300

IUPAC4-[2-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dimethylphenyl]-2-methylbut-3-yn-2-ol
SMILESCc1cc(C#CC(C)(C)O)c(C#CC(C)(C)O)cc1C.Cc1cc(C#CC(C)(C)O)c(C#CC(C)(C)O)cc1C
InChIInChI=1S/2C18H22O2/c2*1-13-11-15(7-9-17(3,4)19)16(12-14(13)2)8-10-18(5,6)20/h2*11-12,19-20H,1-6H3
InChIKeyZRNAHOYZZYRGNH-UHFFFAOYSA-N
MW540.74 g/mol
LogP5.10
Rot. Bonds

About 4-[2-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dimethylphenyl]-2-methylbut-3-yn-2-ol

4-[2-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dimethylphenyl]-2-methylbut-3-yn-2-ol (PubChem CID 139061300) has the molecular formula C36H44O4 and a molecular weight of 540.74 g/mol. Its IUPAC name is 4-[2-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dimethylphenyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[2-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dimethylphenyl]-2-methylbut-3-yn-2-ol
PubChem CID139061300
Molecular FormulaC36H44O4
Molecular Weight540.74 g/mol
Exact Mass540.32
IUPAC Name4-[2-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dimethylphenyl]-2-methylbut-3-yn-2-ol
SMILESCc1cc(C#CC(C)(C)O)c(C#CC(C)(C)O)cc1C.Cc1cc(C#CC(C)(C)O)c(C#CC(C)(C)O)cc1C
InChIInChI=1S/2C18H22O2/c2*1-13-11-15(7-9-17(3,4)19)16(12-14(13)2)8-10-18(5,6)20/h2*11-12,19-20H,1-6H3
InChIKeyZRNAHOYZZYRGNH-UHFFFAOYSA-N
XLogP5.10
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.74
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dimethylphenyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[2-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dimethylphenyl]-2-methylbut-3-yn-2-ol (CID 139061300) is 4-[2-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dimethylphenyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[2-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dimethylphenyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[2-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dimethylphenyl]-2-methylbut-3-yn-2-ol is Cc1cc(C#CC(C)(C)O)c(C#CC(C)(C)O)cc1C.Cc1cc(C#CC(C)(C)O)c(C#CC(C)(C)O)cc1C.
What is the InChIKey of 4-[2-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dimethylphenyl]-2-methylbut-3-yn-2-ol?
The InChIKey is ZRNAHOYZZYRGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H22O2/c2*1-13-11-15(7-9-17(3,4)19)16(12-14(13)2)8-10-18(5,6)20/h2*11-12,19-20H,1-6H3.
What are the key properties of 4-[2-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dimethylphenyl]-2-methylbut-3-yn-2-ol?
4-[2-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dimethylphenyl]-2-methylbut-3-yn-2-ol has a molecular weight of 540.74 g/mol, XLogP of 5.10, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dimethylphenyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 139061300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).