4-(4-tert-butylphenyl)-2-methylbut-3-yn-2-ol

C15H20O — CID 112554226

IUPAC4-(4-tert-butylphenyl)-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H20O/c1-14(2,3)13-8-6-12(7-9-13)10-11-15(4,5)16/h6-9,16H,1-5H3
InChIKeyZYDQXMOJXQRCNM-UHFFFAOYSA-N
MW216.32 g/mol
LogP3.11
Rot. Bonds

About 4-(4-tert-butylphenyl)-2-methylbut-3-yn-2-ol

4-(4-tert-butylphenyl)-2-methylbut-3-yn-2-ol (PubChem CID 112554226) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-2-methylbut-3-yn-2-ol
PubChem CID112554226
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Name4-(4-tert-butylphenyl)-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H20O/c1-14(2,3)13-8-6-12(7-9-13)10-11-15(4,5)16/h6-9,16H,1-5H3
InChIKeyZYDQXMOJXQRCNM-UHFFFAOYSA-N
XLogP3.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(4-tert-butylphenyl)-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-(4-tert-butylphenyl)-2-methylbut-3-yn-2-ol (CID 112554226) is 4-(4-tert-butylphenyl)-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-(4-tert-butylphenyl)-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-(4-tert-butylphenyl)-2-methylbut-3-yn-2-ol is CC(C)(O)C#Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-2-methylbut-3-yn-2-ol?
The InChIKey is ZYDQXMOJXQRCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O/c1-14(2,3)13-8-6-12(7-9-13)10-11-15(4,5)16/h6-9,16H,1-5H3.
What are the key properties of 4-(4-tert-butylphenyl)-2-methylbut-3-yn-2-ol?
4-(4-tert-butylphenyl)-2-methylbut-3-yn-2-ol has a molecular weight of 216.32 g/mol, XLogP of 3.11, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 112554226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).