1-(4-tert-butyl-2-methylphenyl)-3,3-dimethylbutan-1-one

C17H26O — CID 82498362

IUPAC1-(4-tert-butyl-2-methylphenyl)-3,3-dimethylbutan-1-one
SMILESCc1cc(C(C)(C)C)ccc1C(=O)CC(C)(C)C
InChIInChI=1S/C17H26O/c1-12-10-13(17(5,6)7)8-9-14(12)15(18)11-16(2,3)4/h8-10H,11H2,1-7H3
InChIKeyAGMLXUAJEXJHJD-UHFFFAOYSA-N
MW246.39 g/mol
LogP4.91
Rot. Bonds2

About 1-(4-tert-butyl-2-methylphenyl)-3,3-dimethylbutan-1-one

1-(4-tert-butyl-2-methylphenyl)-3,3-dimethylbutan-1-one (PubChem CID 82498362) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is 1-(4-tert-butyl-2-methylphenyl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(4-tert-butyl-2-methylphenyl)-3,3-dimethylbutan-1-one
PubChem CID82498362
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name1-(4-tert-butyl-2-methylphenyl)-3,3-dimethylbutan-1-one
SMILESCc1cc(C(C)(C)C)ccc1C(=O)CC(C)(C)C
InChIInChI=1S/C17H26O/c1-12-10-13(17(5,6)7)8-9-14(12)15(18)11-16(2,3)4/h8-10H,11H2,1-7H3
InChIKeyAGMLXUAJEXJHJD-UHFFFAOYSA-N
XLogP4.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-(aminomethyl)-2-methylphenyl]-3,3-dimethylbutan-1-one
CID 70321835
1-(4-tert-butyl-2-methylphenyl)-2-(methylamino)ethanone
CID 82493915
4-amino-1-(4-tert-butyl-2-methylphenyl)-4-methylpentan-1-one
CID 116916617
1-(4-tert-butyl-2-methylphenyl)ethanone;methane
CID 161237791
4-tert-butyl-2-methylbenzenecarboperoxoic acid
CID 54175949
1-(2-chloro-4-methylphenyl)-3,3-dimethylbutan-1-one
CID 146009717
1,3-bis[2-methyl-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 57301024
1-(4-tert-butyl-2-methylphenyl)-2-pyrimidin-4-ylethanone
CID 116832845
4-(4-chloro-2-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 24727274
3,3-dimethyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one
CID 82498713
3-(4-tert-butyl-2-methylphenyl)-2-methyl-3-oxopropanoic acid
CID 116918241
2-amino-1-(4-tert-butyl-2-methylphenyl)propan-1-one
CID 82493916

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-2-methylphenyl)-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(4-tert-butyl-2-methylphenyl)-3,3-dimethylbutan-1-one (CID 82498362) is 1-(4-tert-butyl-2-methylphenyl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(4-tert-butyl-2-methylphenyl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(4-tert-butyl-2-methylphenyl)-3,3-dimethylbutan-1-one is Cc1cc(C(C)(C)C)ccc1C(=O)CC(C)(C)C.
What is the InChIKey of 1-(4-tert-butyl-2-methylphenyl)-3,3-dimethylbutan-1-one?
The InChIKey is AGMLXUAJEXJHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O/c1-12-10-13(17(5,6)7)8-9-14(12)15(18)11-16(2,3)4/h8-10H,11H2,1-7H3.
What are the key properties of 1-(4-tert-butyl-2-methylphenyl)-3,3-dimethylbutan-1-one?
1-(4-tert-butyl-2-methylphenyl)-3,3-dimethylbutan-1-one has a molecular weight of 246.39 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-2-methylphenyl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 82498362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).