1-(2-tert-butylphenyl)-4,4-dimethylpentan-1-one

C17H26O — CID 114970099

IUPAC1-(2-tert-butylphenyl)-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CCC(=O)c1ccccc1C(C)(C)C
InChIInChI=1S/C17H26O/c1-16(2,3)12-11-15(18)13-9-7-8-10-14(13)17(4,5)6/h7-10H,11-12H2,1-6H3
InChIKeyCLBZGQJQRCZWCI-UHFFFAOYSA-N
MW246.39 g/mol
LogP4.99
Rot. Bonds3

About 1-(2-tert-butylphenyl)-4,4-dimethylpentan-1-one

1-(2-tert-butylphenyl)-4,4-dimethylpentan-1-one (PubChem CID 114970099) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is 1-(2-tert-butylphenyl)-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name1-(2-tert-butylphenyl)-4,4-dimethylpentan-1-one
PubChem CID114970099
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name1-(2-tert-butylphenyl)-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CCC(=O)c1ccccc1C(C)(C)C
InChIInChI=1S/C17H26O/c1-16(2,3)12-11-15(18)13-9-7-8-10-14(13)17(4,5)6/h7-10H,11-12H2,1-6H3
InChIKeyCLBZGQJQRCZWCI-UHFFFAOYSA-N
XLogP4.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(2-tert-butylphenyl)-4,4-dimethylpentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-tert-butylphenyl)-3,3-dimethylbutan-1-one
CID 23071301
1-(2-iodophenyl)-4,4-dimethylpentan-1-one
CID 114970054
1-(2-tert-butylphenyl)-3-methylbutan-1-one
CID 114962409
1-[2-(2-hydroxypropan-2-yl)phenyl]butan-1-one
CID 175087395
1-(2-tert-butylphenyl)-2-(4-iodophenyl)ethanone
CID 114974201
1-(2-tert-butylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 114976956
bis(2-tert-butylbenzoate);cadmium(2+)
CID 71436894
3-amino-1-[2-(1-hydroxy-2-methylpropan-2-yl)phenyl]propan-1-one
CID 115113429
2-tert-butyl-N-[(2R)-2-hydroxypropyl]benzamide
CID 83031297
(2-tert-butylphenyl)-(2-chlorophenyl)methanone
CID 14145194
2-(3-bromothiophen-2-yl)-1-(2-tert-butylphenyl)ethanone
CID 114969828
1-[2-(2-chloropropan-2-yl)phenyl]dodecan-1-one
CID 141160289

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylphenyl)-4,4-dimethylpentan-1-one?
The IUPAC name of 1-(2-tert-butylphenyl)-4,4-dimethylpentan-1-one (CID 114970099) is 1-(2-tert-butylphenyl)-4,4-dimethylpentan-1-one.
What is the SMILES notation for 1-(2-tert-butylphenyl)-4,4-dimethylpentan-1-one?
The canonical SMILES for 1-(2-tert-butylphenyl)-4,4-dimethylpentan-1-one is CC(C)(C)CCC(=O)c1ccccc1C(C)(C)C.
What is the InChIKey of 1-(2-tert-butylphenyl)-4,4-dimethylpentan-1-one?
The InChIKey is CLBZGQJQRCZWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O/c1-16(2,3)12-11-15(18)13-9-7-8-10-14(13)17(4,5)6/h7-10H,11-12H2,1-6H3.
What are the key properties of 1-(2-tert-butylphenyl)-4,4-dimethylpentan-1-one?
1-(2-tert-butylphenyl)-4,4-dimethylpentan-1-one has a molecular weight of 246.39 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylphenyl)-4,4-dimethylpentan-1-one is sourced from PubChem (CID 114970099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).