3,3-dimethyl-1-[(2R)-2-methyl-4,5-didehydro-3,6-dihydro-2H-pyridin-1-yl]butan-1-one

C12H19NO — CID 143680832

IUPAC3,3-dimethyl-1-[(2R)-2-methyl-4,5-didehydro-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESC[C@@H]1CC#CCN1C(=O)CC(C)(C)C
InChIInChI=1S/C12H19NO/c1-10-7-5-6-8-13(10)11(14)9-12(2,3)4/h10H,7-9H2,1-4H3/t10-/m1/s1
InChIKeyLEWISKATTYCNPZ-SNVBAGLBSA-N
MW193.29 g/mol
LogP2.05
Rot. Bonds1

About 3,3-dimethyl-1-[(2R)-2-methyl-4,5-didehydro-3,6-dihydro-2H-pyridin-1-yl]butan-1-one

3,3-dimethyl-1-[(2R)-2-methyl-4,5-didehydro-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (PubChem CID 143680832) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(2R)-2-methyl-4,5-didehydro-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[(2R)-2-methyl-4,5-didehydro-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
PubChem CID143680832
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name3,3-dimethyl-1-[(2R)-2-methyl-4,5-didehydro-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESC[C@@H]1CC#CCN1C(=O)CC(C)(C)C
InChIInChI=1S/C12H19NO/c1-10-7-5-6-8-13(10)11(14)9-12(2,3)4/h10H,7-9H2,1-4H3/t10-/m1/s1
InChIKeyLEWISKATTYCNPZ-SNVBAGLBSA-N
XLogP2.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(2R)-2-methyl-4,5-didehydro-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[(2R)-2-methyl-4,5-didehydro-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (CID 143680832) is 3,3-dimethyl-1-[(2R)-2-methyl-4,5-didehydro-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[(2R)-2-methyl-4,5-didehydro-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[(2R)-2-methyl-4,5-didehydro-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is C[C@@H]1CC#CCN1C(=O)CC(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-[(2R)-2-methyl-4,5-didehydro-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The InChIKey is LEWISKATTYCNPZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H19NO/c1-10-7-5-6-8-13(10)11(14)9-12(2,3)4/h10H,7-9H2,1-4H3/t10-/m1/s1.
What are the key properties of 3,3-dimethyl-1-[(2R)-2-methyl-4,5-didehydro-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
3,3-dimethyl-1-[(2R)-2-methyl-4,5-didehydro-3,6-dihydro-2H-pyridin-1-yl]butan-1-one has a molecular weight of 193.29 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(2R)-2-methyl-4,5-didehydro-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is sourced from PubChem (CID 143680832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).