4-tert-butyl-4-hydroxy-5,5-dimethyl-1-phenylhex-2-yn-1-one

C18H24O2 — CID 71349301

IUPAC4-tert-butyl-4-hydroxy-5,5-dimethyl-1-phenylhex-2-yn-1-one
SMILESCC(C)(C)C(O)(C#CC(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C18H24O2/c1-16(2,3)18(20,17(4,5)6)13-12-15(19)14-10-8-7-9-11-14/h7-11,20H,1-6H3
InChIKeyCGRRGSXTTGKUMI-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.70
Rot. Bonds1

About 4-tert-butyl-4-hydroxy-5,5-dimethyl-1-phenylhex-2-yn-1-one

4-tert-butyl-4-hydroxy-5,5-dimethyl-1-phenylhex-2-yn-1-one (PubChem CID 71349301) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-tert-butyl-4-hydroxy-5,5-dimethyl-1-phenylhex-2-yn-1-one.

Molecular Properties

Compound Name4-tert-butyl-4-hydroxy-5,5-dimethyl-1-phenylhex-2-yn-1-one
PubChem CID71349301
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name4-tert-butyl-4-hydroxy-5,5-dimethyl-1-phenylhex-2-yn-1-one
SMILESCC(C)(C)C(O)(C#CC(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C18H24O2/c1-16(2,3)18(20,17(4,5)6)13-12-15(19)14-10-8-7-9-11-14/h7-11,20H,1-6H3
InChIKeyCGRRGSXTTGKUMI-UHFFFAOYSA-N
XLogP3.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-phenylpenta-2,4-diyn-1-one
CID 592950
3-methoxy-1-phenylprop-2-yn-1-one
CID 154279908
3-chloro-1-phenylprop-2-yn-1-one
CID 15335754
4-hydroxy-1-(4-methoxyphenyl)-4-methylpent-2-yn-1-one
CID 12722577
4-fluoro-1-phenylbut-2-yn-1-one
CID 67741597
4-fluoro-1-phenylpent-2-yn-1-one
CID 73407849
2,2-dimethylpropane;diphenylmethanone
CID 159191976
ethane;1-phenylethanone;2,2,3,3-tetramethylbutane
CID 157312693
ethane;2-methylpropan-2-ol;1-phenylethanone
CID 91393199
2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278
1-phenyl-5-trimethylsilylpenta-2,4-diyn-1-one
CID 15953221
4,4-dihydroxy-1-phenylpentan-1-one
CID 163432539

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-4-hydroxy-5,5-dimethyl-1-phenylhex-2-yn-1-one?
The IUPAC name of 4-tert-butyl-4-hydroxy-5,5-dimethyl-1-phenylhex-2-yn-1-one (CID 71349301) is 4-tert-butyl-4-hydroxy-5,5-dimethyl-1-phenylhex-2-yn-1-one.
What is the SMILES notation for 4-tert-butyl-4-hydroxy-5,5-dimethyl-1-phenylhex-2-yn-1-one?
The canonical SMILES for 4-tert-butyl-4-hydroxy-5,5-dimethyl-1-phenylhex-2-yn-1-one is CC(C)(C)C(O)(C#CC(=O)c1ccccc1)C(C)(C)C.
What is the InChIKey of 4-tert-butyl-4-hydroxy-5,5-dimethyl-1-phenylhex-2-yn-1-one?
The InChIKey is CGRRGSXTTGKUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2/c1-16(2,3)18(20,17(4,5)6)13-12-15(19)14-10-8-7-9-11-14/h7-11,20H,1-6H3.
What are the key properties of 4-tert-butyl-4-hydroxy-5,5-dimethyl-1-phenylhex-2-yn-1-one?
4-tert-butyl-4-hydroxy-5,5-dimethyl-1-phenylhex-2-yn-1-one has a molecular weight of 272.39 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-4-hydroxy-5,5-dimethyl-1-phenylhex-2-yn-1-one is sourced from PubChem (CID 71349301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).