1-(2-cyclohexyl-2H-pyridin-1-yl)-2,2-dimethylbut-3-en-1-one

C17H25NO — CID 121446402

IUPAC1-(2-cyclohexyl-2H-pyridin-1-yl)-2,2-dimethylbut-3-en-1-one
SMILESC=CC(C)(C)C(=O)N1C=CC=CC1C1CCCCC1
InChIInChI=1S/C17H25NO/c1-4-17(2,3)16(19)18-13-9-8-12-15(18)14-10-6-5-7-11-14/h4,8-9,12-15H,1,5-7,10-11H2,2-3H3
InChIKeyVYWJVJKKGPBQQQ-UHFFFAOYSA-N
MW259.39 g/mol
LogP4.06
Rot. Bonds3

About 1-(2-cyclohexyl-2H-pyridin-1-yl)-2,2-dimethylbut-3-en-1-one

1-(2-cyclohexyl-2H-pyridin-1-yl)-2,2-dimethylbut-3-en-1-one (PubChem CID 121446402) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 1-(2-cyclohexyl-2H-pyridin-1-yl)-2,2-dimethylbut-3-en-1-one.

Molecular Properties

Compound Name1-(2-cyclohexyl-2H-pyridin-1-yl)-2,2-dimethylbut-3-en-1-one
PubChem CID121446402
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name1-(2-cyclohexyl-2H-pyridin-1-yl)-2,2-dimethylbut-3-en-1-one
SMILESC=CC(C)(C)C(=O)N1C=CC=CC1C1CCCCC1
InChIInChI=1S/C17H25NO/c1-4-17(2,3)16(19)18-13-9-8-12-15(18)14-10-6-5-7-11-14/h4,8-9,12-15H,1,5-7,10-11H2,2-3H3
InChIKeyVYWJVJKKGPBQQQ-UHFFFAOYSA-N
XLogP4.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexyl-2H-pyridin-1-yl)-2,2-dimethylbut-3-en-1-one?
The IUPAC name of 1-(2-cyclohexyl-2H-pyridin-1-yl)-2,2-dimethylbut-3-en-1-one (CID 121446402) is 1-(2-cyclohexyl-2H-pyridin-1-yl)-2,2-dimethylbut-3-en-1-one.
What is the SMILES notation for 1-(2-cyclohexyl-2H-pyridin-1-yl)-2,2-dimethylbut-3-en-1-one?
The canonical SMILES for 1-(2-cyclohexyl-2H-pyridin-1-yl)-2,2-dimethylbut-3-en-1-one is C=CC(C)(C)C(=O)N1C=CC=CC1C1CCCCC1.
What is the InChIKey of 1-(2-cyclohexyl-2H-pyridin-1-yl)-2,2-dimethylbut-3-en-1-one?
The InChIKey is VYWJVJKKGPBQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-4-17(2,3)16(19)18-13-9-8-12-15(18)14-10-6-5-7-11-14/h4,8-9,12-15H,1,5-7,10-11H2,2-3H3.
What are the key properties of 1-(2-cyclohexyl-2H-pyridin-1-yl)-2,2-dimethylbut-3-en-1-one?
1-(2-cyclohexyl-2H-pyridin-1-yl)-2,2-dimethylbut-3-en-1-one has a molecular weight of 259.39 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexyl-2H-pyridin-1-yl)-2,2-dimethylbut-3-en-1-one is sourced from PubChem (CID 121446402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).