1-(4-butan-2-ylphenyl)-2,2-dimethylbutan-1-one

C16H24O — CID 55195816

IUPAC1-(4-butan-2-ylphenyl)-2,2-dimethylbutan-1-one
SMILESCCC(C)c1ccc(C(=O)C(C)(C)CC)cc1
InChIInChI=1S/C16H24O/c1-6-12(3)13-8-10-14(11-9-13)15(17)16(4,5)7-2/h8-12H,6-7H2,1-5H3
InChIKeyPGBAWMSVGHFLBE-UHFFFAOYSA-N
MW232.37 g/mol
LogP4.82
Rot. Bonds5

About 1-(4-butan-2-ylphenyl)-2,2-dimethylbutan-1-one

1-(4-butan-2-ylphenyl)-2,2-dimethylbutan-1-one (PubChem CID 55195816) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-2,2-dimethylbutan-1-one
PubChem CID55195816
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Name1-(4-butan-2-ylphenyl)-2,2-dimethylbutan-1-one
SMILESCCC(C)c1ccc(C(=O)C(C)(C)CC)cc1
InChIInChI=1S/C16H24O/c1-6-12(3)13-8-10-14(11-9-13)15(17)16(4,5)7-2/h8-12H,6-7H2,1-5H3
InChIKeyPGBAWMSVGHFLBE-UHFFFAOYSA-N
XLogP4.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,2-dimethyl-1-(4-propan-2-ylphenyl)butan-1-one
CID 62678406
1-(4-butan-2-ylphenyl)-2-methyl-2-phenylpropan-1-one
CID 43337805
1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid
CID 158163672
4-butan-2-ylbenzoic acid;heptakis(2,2-dimethylbutanoic acid);octakis(methyl 2,2-dimethylbutanoate)
CID 158672015
2-amino-1-(4-butan-2-ylphenyl)propan-1-one
CID 82048669
1-(4-butan-2-ylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103309340
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
4-butan-2-ylbenzohydrazide
CID 83386529
2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]butan-1-one
CID 24724050
1-(3,4-dichlorophenyl)-2,2-dimethylbutan-1-one
CID 24724058
amino 4-butan-2-ylbenzoate
CID 89484351
(4-butan-2-ylphenyl) 4-hydroxybenzoate;[4-(2,2-dimethylbutanoyloxy)phenyl] 4-hydroxybenzoate;[4-(4-hydroxyphenoxy)carbonyloxyphenyl] 2,2-dimethylbutanoate
CID 159046861

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-2,2-dimethylbutan-1-one?
The IUPAC name of 1-(4-butan-2-ylphenyl)-2,2-dimethylbutan-1-one (CID 55195816) is 1-(4-butan-2-ylphenyl)-2,2-dimethylbutan-1-one.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-2,2-dimethylbutan-1-one?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-2,2-dimethylbutan-1-one is CCC(C)c1ccc(C(=O)C(C)(C)CC)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-2,2-dimethylbutan-1-one?
The InChIKey is PGBAWMSVGHFLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O/c1-6-12(3)13-8-10-14(11-9-13)15(17)16(4,5)7-2/h8-12H,6-7H2,1-5H3.
What are the key properties of 1-(4-butan-2-ylphenyl)-2,2-dimethylbutan-1-one?
1-(4-butan-2-ylphenyl)-2,2-dimethylbutan-1-one has a molecular weight of 232.37 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-2,2-dimethylbutan-1-one is sourced from PubChem (CID 55195816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).