2-(cyclohexylmethyl)-3,3-dimethyl-1-pyridin-2-ylbutan-1-one

C18H27NO — CID 57105368

IUPAC2-(cyclohexylmethyl)-3,3-dimethyl-1-pyridin-2-ylbutan-1-one
SMILESCC(C)(C)C(CC1CCCCC1)C(=O)c1ccccn1
InChIInChI=1S/C18H27NO/c1-18(2,3)15(13-14-9-5-4-6-10-14)17(20)16-11-7-8-12-19-16/h7-8,11-12,14-15H,4-6,9-10,13H2,1-3H3
InChIKeyXLJOWIZPUHRZQC-UHFFFAOYSA-N
MW273.42 g/mol
LogP4.90
Rot. Bonds4

About 2-(cyclohexylmethyl)-3,3-dimethyl-1-pyridin-2-ylbutan-1-one

2-(cyclohexylmethyl)-3,3-dimethyl-1-pyridin-2-ylbutan-1-one (PubChem CID 57105368) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-3,3-dimethyl-1-pyridin-2-ylbutan-1-one.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-3,3-dimethyl-1-pyridin-2-ylbutan-1-one
PubChem CID57105368
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name2-(cyclohexylmethyl)-3,3-dimethyl-1-pyridin-2-ylbutan-1-one
SMILESCC(C)(C)C(CC1CCCCC1)C(=O)c1ccccn1
InChIInChI=1S/C18H27NO/c1-18(2,3)15(13-14-9-5-4-6-10-14)17(20)16-11-7-8-12-19-16/h7-8,11-12,14-15H,4-6,9-10,13H2,1-3H3
InChIKeyXLJOWIZPUHRZQC-UHFFFAOYSA-N
XLogP4.90
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-3,3-dimethyl-1-pyridin-2-ylbutan-1-one?
The IUPAC name of 2-(cyclohexylmethyl)-3,3-dimethyl-1-pyridin-2-ylbutan-1-one (CID 57105368) is 2-(cyclohexylmethyl)-3,3-dimethyl-1-pyridin-2-ylbutan-1-one.
What is the SMILES notation for 2-(cyclohexylmethyl)-3,3-dimethyl-1-pyridin-2-ylbutan-1-one?
The canonical SMILES for 2-(cyclohexylmethyl)-3,3-dimethyl-1-pyridin-2-ylbutan-1-one is CC(C)(C)C(CC1CCCCC1)C(=O)c1ccccn1.
What is the InChIKey of 2-(cyclohexylmethyl)-3,3-dimethyl-1-pyridin-2-ylbutan-1-one?
The InChIKey is XLJOWIZPUHRZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-18(2,3)15(13-14-9-5-4-6-10-14)17(20)16-11-7-8-12-19-16/h7-8,11-12,14-15H,4-6,9-10,13H2,1-3H3.
What are the key properties of 2-(cyclohexylmethyl)-3,3-dimethyl-1-pyridin-2-ylbutan-1-one?
2-(cyclohexylmethyl)-3,3-dimethyl-1-pyridin-2-ylbutan-1-one has a molecular weight of 273.42 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-3,3-dimethyl-1-pyridin-2-ylbutan-1-one is sourced from PubChem (CID 57105368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).