1-cyclohexyl-3-(2,6-dimethyl-4-pyridinyl)butan-1-one

C17H25NO — CID 21279020

IUPAC1-cyclohexyl-3-(2,6-dimethyl-4-pyridinyl)butan-1-one
SMILESCc1cc(C(C)CC(=O)C2CCCCC2)cc(C)n1
InChIInChI=1S/C17H25NO/c1-12(16-10-13(2)18-14(3)11-16)9-17(19)15-7-5-4-6-8-15/h10-12,15H,4-9H2,1-3H3
InChIKeyKUYHNINCXVCLBR-UHFFFAOYSA-N
MW259.39 g/mol
LogP4.34
Rot. Bonds4

About 1-cyclohexyl-3-(2,6-dimethyl-4-pyridinyl)butan-1-one

1-cyclohexyl-3-(2,6-dimethyl-4-pyridinyl)butan-1-one (PubChem CID 21279020) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 1-cyclohexyl-3-(2,6-dimethyl-4-pyridinyl)butan-1-one.

Molecular Properties

Compound Name1-cyclohexyl-3-(2,6-dimethyl-4-pyridinyl)butan-1-one
PubChem CID21279020
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name1-cyclohexyl-3-(2,6-dimethyl-4-pyridinyl)butan-1-one
SMILESCc1cc(C(C)CC(=O)C2CCCCC2)cc(C)n1
InChIInChI=1S/C17H25NO/c1-12(16-10-13(2)18-14(3)11-16)9-17(19)15-7-5-4-6-8-15/h10-12,15H,4-9H2,1-3H3
InChIKeyKUYHNINCXVCLBR-UHFFFAOYSA-N
XLogP4.34
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(2,6-dimethyl-4-pyridinyl)butan-1-one?
The IUPAC name of 1-cyclohexyl-3-(2,6-dimethyl-4-pyridinyl)butan-1-one (CID 21279020) is 1-cyclohexyl-3-(2,6-dimethyl-4-pyridinyl)butan-1-one.
What is the SMILES notation for 1-cyclohexyl-3-(2,6-dimethyl-4-pyridinyl)butan-1-one?
The canonical SMILES for 1-cyclohexyl-3-(2,6-dimethyl-4-pyridinyl)butan-1-one is Cc1cc(C(C)CC(=O)C2CCCCC2)cc(C)n1.
What is the InChIKey of 1-cyclohexyl-3-(2,6-dimethyl-4-pyridinyl)butan-1-one?
The InChIKey is KUYHNINCXVCLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-12(16-10-13(2)18-14(3)11-16)9-17(19)15-7-5-4-6-8-15/h10-12,15H,4-9H2,1-3H3.
What are the key properties of 1-cyclohexyl-3-(2,6-dimethyl-4-pyridinyl)butan-1-one?
1-cyclohexyl-3-(2,6-dimethyl-4-pyridinyl)butan-1-one has a molecular weight of 259.39 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(2,6-dimethyl-4-pyridinyl)butan-1-one is sourced from PubChem (CID 21279020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).