1-(3,5-ditert-butyl-4-methylphenyl)ethanone

C17H26O — CID 71103075

IUPAC1-(3,5-ditert-butyl-4-methylphenyl)ethanone
SMILESCC(=O)c1cc(C(C)(C)C)c(C)c(C(C)(C)C)c1
InChIInChI=1S/C17H26O/c1-11-14(16(3,4)5)9-13(12(2)18)10-15(11)17(6,7)8/h9-10H,1-8H3
InChIKeyFRRKOURWNJUIOT-UHFFFAOYSA-N
MW246.39 g/mol
LogP4.79
Rot. Bonds1

About 1-(3,5-ditert-butyl-4-methylphenyl)ethanone

1-(3,5-ditert-butyl-4-methylphenyl)ethanone (PubChem CID 71103075) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-methylphenyl)ethanone
PubChem CID71103075
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name1-(3,5-ditert-butyl-4-methylphenyl)ethanone
SMILESCC(=O)c1cc(C(C)(C)C)c(C)c(C(C)(C)C)c1
InChIInChI=1S/C17H26O/c1-11-14(16(3,4)5)9-13(12(2)18)10-15(11)17(6,7)8/h9-10H,1-8H3
InChIKeyFRRKOURWNJUIOT-UHFFFAOYSA-N
XLogP4.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 616296
1-[3-tert-butyl-4-fluoro-5-(2-fluorophenyl)phenyl]ethanone
CID 118329320
3,5-ditert-butyl-4-fluorobenzoic acid
CID 22925597
1,3-ditert-butyl-2,5-dimethylbenzene;ethane
CID 158807348
CID 101190839
CID 101190839
1-(3-acetyl-5-methylphenyl)ethanone;ethane
CID 142103327
1-[3,5-bis(2-hydroxypropan-2-yl)phenyl]ethanone
CID 59095336
N-(4-acetyl-2-tert-butylphenyl)formamide
CID 168654495
1-(8-tert-butyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 58909934
1-[4-amino-3-methyl-5-(trifluoromethyl)phenyl]ethanone
CID 121399584
1-[3-fluoro-4-iodo-5-(trifluoromethyl)phenyl]ethanone
CID 171022050
tert-butyl N-(5-acetyl-2,3-dimethylphenyl)carbamate
CID 117112095

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-methylphenyl)ethanone?
The IUPAC name of 1-(3,5-ditert-butyl-4-methylphenyl)ethanone (CID 71103075) is 1-(3,5-ditert-butyl-4-methylphenyl)ethanone.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-methylphenyl)ethanone?
The canonical SMILES for 1-(3,5-ditert-butyl-4-methylphenyl)ethanone is CC(=O)c1cc(C(C)(C)C)c(C)c(C(C)(C)C)c1.
What is the InChIKey of 1-(3,5-ditert-butyl-4-methylphenyl)ethanone?
The InChIKey is FRRKOURWNJUIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O/c1-11-14(16(3,4)5)9-13(12(2)18)10-15(11)17(6,7)8/h9-10H,1-8H3.
What are the key properties of 1-(3,5-ditert-butyl-4-methylphenyl)ethanone?
1-(3,5-ditert-butyl-4-methylphenyl)ethanone has a molecular weight of 246.39 g/mol, XLogP of 4.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-methylphenyl)ethanone is sourced from PubChem (CID 71103075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).