1-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2,2-dimethylpropan-1-one

C16H20O2 — CID 11107572

IUPAC1-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(O)C#Cc1ccc(C(=O)C(C)(C)C)cc1
InChIInChI=1S/C16H20O2/c1-15(2,3)14(17)13-8-6-12(7-9-13)10-11-16(4,5)18/h6-9,18H,1-5H3
InChIKeyYLLRDOCXVKBMFC-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.04
Rot. Bonds1

About 1-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2,2-dimethylpropan-1-one

1-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2,2-dimethylpropan-1-one (PubChem CID 11107572) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 1-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2,2-dimethylpropan-1-one
PubChem CID11107572
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name1-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(O)C#Cc1ccc(C(=O)C(C)(C)C)cc1
InChIInChI=1S/C16H20O2/c1-15(2,3)14(17)13-8-6-12(7-9-13)10-11-16(4,5)18/h6-9,18H,1-5H3
InChIKeyYLLRDOCXVKBMFC-UHFFFAOYSA-N
XLogP3.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2,2-dimethylpropan-1-one (CID 11107572) is 1-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2,2-dimethylpropan-1-one is CC(C)(O)C#Cc1ccc(C(=O)C(C)(C)C)cc1.
What is the InChIKey of 1-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2,2-dimethylpropan-1-one?
The InChIKey is YLLRDOCXVKBMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-15(2,3)14(17)13-8-6-12(7-9-13)10-11-16(4,5)18/h6-9,18H,1-5H3.
What are the key properties of 1-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2,2-dimethylpropan-1-one?
1-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2,2-dimethylpropan-1-one has a molecular weight of 244.33 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 11107572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).