4-(5-tert-butyl-2-methylphenyl)-4-methylpentan-2-one

C17H26O — CID 82086313

IUPAC4-(5-tert-butyl-2-methylphenyl)-4-methylpentan-2-one
SMILESCC(=O)CC(C)(C)c1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C17H26O/c1-12-8-9-14(16(3,4)5)10-15(12)17(6,7)11-13(2)18/h8-10H,11H2,1-7H3
InChIKeyPXTUJDDQSQNLRL-UHFFFAOYSA-N
MW246.39 g/mol
LogP4.55
Rot. Bonds3

About 4-(5-tert-butyl-2-methylphenyl)-4-methylpentan-2-one

4-(5-tert-butyl-2-methylphenyl)-4-methylpentan-2-one (PubChem CID 82086313) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is 4-(5-tert-butyl-2-methylphenyl)-4-methylpentan-2-one.

Molecular Properties

Compound Name4-(5-tert-butyl-2-methylphenyl)-4-methylpentan-2-one
PubChem CID82086313
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name4-(5-tert-butyl-2-methylphenyl)-4-methylpentan-2-one
SMILESCC(=O)CC(C)(C)c1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C17H26O/c1-12-8-9-14(16(3,4)5)10-15(12)17(6,7)11-13(2)18/h8-10H,11H2,1-7H3
InChIKeyPXTUJDDQSQNLRL-UHFFFAOYSA-N
XLogP4.55
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 ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-[2-(5-tert-butyl-2-methylphenyl)-2-methylpropyl]acetamide
CID 115191413
4-(3,5-dimethylphenyl)-4-methylpentan-2-one
CID 64715296
4-[4-(dimethylamino)phenyl]-4-methylpentan-2-one
CID 30469812
4,4-bis(3-tert-butyl-4-hydroxyphenyl)pentan-2-one
CID 88553767
1-methyl-2,4-bis(2-methylbutan-2-yl)benzene
CID 20667880
1-(4-tert-butyl-2-methylphenyl)ethanone;methane
CID 161237791
1-(4-tert-butyl-2-methylphenyl)-3,3-dimethylbutan-1-one
CID 82498362
4-(5-fluoro-2-methylphenyl)-4-methyl-2-oxopentanoic acid
CID 11379410
2-[[2-(5-tert-butyl-2-methylphenyl)-2-methylpropyl]amino]acetonitrile
CID 115131487
3-acetyl-3-(2,5-dimethylphenyl)hexane-2,5-dione
CID 143335594
4-(2-aminooxy-4,6-dimethylphenyl)-4-methylpentan-2-one
CID 163410720
2-amino-1-(5-tert-butyl-2-methylphenyl)-3-hydroxypropan-1-one
CID 116920619

Frequently Asked Questions

What is the IUPAC name of 4-(5-tert-butyl-2-methylphenyl)-4-methylpentan-2-one?
The IUPAC name of 4-(5-tert-butyl-2-methylphenyl)-4-methylpentan-2-one (CID 82086313) is 4-(5-tert-butyl-2-methylphenyl)-4-methylpentan-2-one.
What is the SMILES notation for 4-(5-tert-butyl-2-methylphenyl)-4-methylpentan-2-one?
The canonical SMILES for 4-(5-tert-butyl-2-methylphenyl)-4-methylpentan-2-one is CC(=O)CC(C)(C)c1cc(C(C)(C)C)ccc1C.
What is the InChIKey of 4-(5-tert-butyl-2-methylphenyl)-4-methylpentan-2-one?
The InChIKey is PXTUJDDQSQNLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O/c1-12-8-9-14(16(3,4)5)10-15(12)17(6,7)11-13(2)18/h8-10H,11H2,1-7H3.
What are the key properties of 4-(5-tert-butyl-2-methylphenyl)-4-methylpentan-2-one?
4-(5-tert-butyl-2-methylphenyl)-4-methylpentan-2-one has a molecular weight of 246.39 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-tert-butyl-2-methylphenyl)-4-methylpentan-2-one is sourced from PubChem (CID 82086313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).