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

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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).