2-(4-tert-butylphenyl)-2,6-dimethylcyclohexan-1-one

C18H26O — CID 22558549

IUPAC2-(4-tert-butylphenyl)-2,6-dimethylcyclohexan-1-one
SMILESCC1CCCC(C)(c2ccc(C(C)(C)C)cc2)C1=O
InChIInChI=1S/C18H26O/c1-13-7-6-12-18(5,16(13)19)15-10-8-14(9-11-15)17(2,3)4/h8-11,13H,6-7,12H2,1-5H3
InChIKeyVDJGAYYLOVHKQN-UHFFFAOYSA-N
MW258.40 g/mol
LogP4.63
Rot. Bonds1

About 2-(4-tert-butylphenyl)-2,6-dimethylcyclohexan-1-one

2-(4-tert-butylphenyl)-2,6-dimethylcyclohexan-1-one (PubChem CID 22558549) has the molecular formula C18H26O and a molecular weight of 258.40 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-2,6-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-2,6-dimethylcyclohexan-1-one
PubChem CID22558549
Molecular FormulaC18H26O
Molecular Weight258.40 g/mol
Exact Mass258.20
IUPAC Name2-(4-tert-butylphenyl)-2,6-dimethylcyclohexan-1-one
SMILESCC1CCCC(C)(c2ccc(C(C)(C)C)cc2)C1=O
InChIInChI=1S/C18H26O/c1-13-7-6-12-18(5,16(13)19)15-10-8-14(9-11-15)17(2,3)4/h8-11,13H,6-7,12H2,1-5H3
InChIKeyVDJGAYYLOVHKQN-UHFFFAOYSA-N
XLogP4.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-2,6-dimethylcyclohexan-1-one?
The IUPAC name of 2-(4-tert-butylphenyl)-2,6-dimethylcyclohexan-1-one (CID 22558549) is 2-(4-tert-butylphenyl)-2,6-dimethylcyclohexan-1-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-2,6-dimethylcyclohexan-1-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-2,6-dimethylcyclohexan-1-one is CC1CCCC(C)(c2ccc(C(C)(C)C)cc2)C1=O.
What is the InChIKey of 2-(4-tert-butylphenyl)-2,6-dimethylcyclohexan-1-one?
The InChIKey is VDJGAYYLOVHKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O/c1-13-7-6-12-18(5,16(13)19)15-10-8-14(9-11-15)17(2,3)4/h8-11,13H,6-7,12H2,1-5H3.
What are the key properties of 2-(4-tert-butylphenyl)-2,6-dimethylcyclohexan-1-one?
2-(4-tert-butylphenyl)-2,6-dimethylcyclohexan-1-one has a molecular weight of 258.40 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-2,6-dimethylcyclohexan-1-one is sourced from PubChem (CID 22558549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).