1-[(6R)-6-cyclohexyl-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbut-3-en-1-one

C17H27NO — CID 121446442

IUPAC1-[(6R)-6-cyclohexyl-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbut-3-en-1-one
SMILESC=CC(C)(C)C(=O)N1CCC=C[C@H]1C1CCCCC1
InChIInChI=1S/C17H27NO/c1-4-17(2,3)16(19)18-13-9-8-12-15(18)14-10-6-5-7-11-14/h4,8,12,14-15H,1,5-7,9-11,13H2,2-3H3/t15-/m0/s1
InChIKeyJYVABMORHQBEAM-HNNXBMFYSA-N
MW261.41 g/mol
LogP3.94
Rot. Bonds3

About 1-[(6R)-6-cyclohexyl-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbut-3-en-1-one

1-[(6R)-6-cyclohexyl-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbut-3-en-1-one (PubChem CID 121446442) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 1-[(6R)-6-cyclohexyl-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbut-3-en-1-one.

Molecular Properties

Compound Name1-[(6R)-6-cyclohexyl-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbut-3-en-1-one
PubChem CID121446442
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name1-[(6R)-6-cyclohexyl-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbut-3-en-1-one
SMILESC=CC(C)(C)C(=O)N1CCC=C[C@H]1C1CCCCC1
InChIInChI=1S/C17H27NO/c1-4-17(2,3)16(19)18-13-9-8-12-15(18)14-10-6-5-7-11-14/h4,8,12,14-15H,1,5-7,9-11,13H2,2-3H3/t15-/m0/s1
InChIKeyJYVABMORHQBEAM-HNNXBMFYSA-N
XLogP3.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.94
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-[(6R)-6-cyclohexyl-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbut-3-en-1-one?
The IUPAC name of 1-[(6R)-6-cyclohexyl-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbut-3-en-1-one (CID 121446442) is 1-[(6R)-6-cyclohexyl-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbut-3-en-1-one.
What is the SMILES notation for 1-[(6R)-6-cyclohexyl-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbut-3-en-1-one?
The canonical SMILES for 1-[(6R)-6-cyclohexyl-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbut-3-en-1-one is C=CC(C)(C)C(=O)N1CCC=C[C@H]1C1CCCCC1.
What is the InChIKey of 1-[(6R)-6-cyclohexyl-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbut-3-en-1-one?
The InChIKey is JYVABMORHQBEAM-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H27NO/c1-4-17(2,3)16(19)18-13-9-8-12-15(18)14-10-6-5-7-11-14/h4,8,12,14-15H,1,5-7,9-11,13H2,2-3H3/t15-/m0/s1.
What are the key properties of 1-[(6R)-6-cyclohexyl-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbut-3-en-1-one?
1-[(6R)-6-cyclohexyl-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbut-3-en-1-one has a molecular weight of 261.41 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-6-cyclohexyl-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbut-3-en-1-one is sourced from PubChem (CID 121446442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).