3-methyl-1-(2,3,4,5-tetrahydropyridin-6-yl)butan-1-one

C10H17NO — CID 69098499

IUPAC3-methyl-1-(2,3,4,5-tetrahydropyridin-6-yl)butan-1-one
SMILESCC(C)CC(=O)C1=NCCCC1
InChIInChI=1S/C10H17NO/c1-8(2)7-10(12)9-5-3-4-6-11-9/h8H,3-7H2,1-2H3
InChIKeyBQMDGTJQRASJDY-UHFFFAOYSA-N
MW167.25 g/mol
LogP2.23
Rot. Bonds3

About 3-methyl-1-(2,3,4,5-tetrahydropyridin-6-yl)butan-1-one

3-methyl-1-(2,3,4,5-tetrahydropyridin-6-yl)butan-1-one (PubChem CID 69098499) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 3-methyl-1-(2,3,4,5-tetrahydropyridin-6-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-(2,3,4,5-tetrahydropyridin-6-yl)butan-1-one
PubChem CID69098499
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name3-methyl-1-(2,3,4,5-tetrahydropyridin-6-yl)butan-1-one
SMILESCC(C)CC(=O)C1=NCCCC1
InChIInChI=1S/C10H17NO/c1-8(2)7-10(12)9-5-3-4-6-11-9/h8H,3-7H2,1-2H3
InChIKeyBQMDGTJQRASJDY-UHFFFAOYSA-N
XLogP2.23
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2,3,4,5-tetrahydropyridin-6-yl)butan-1-one?
The IUPAC name of 3-methyl-1-(2,3,4,5-tetrahydropyridin-6-yl)butan-1-one (CID 69098499) is 3-methyl-1-(2,3,4,5-tetrahydropyridin-6-yl)butan-1-one.
What is the SMILES notation for 3-methyl-1-(2,3,4,5-tetrahydropyridin-6-yl)butan-1-one?
The canonical SMILES for 3-methyl-1-(2,3,4,5-tetrahydropyridin-6-yl)butan-1-one is CC(C)CC(=O)C1=NCCCC1.
What is the InChIKey of 3-methyl-1-(2,3,4,5-tetrahydropyridin-6-yl)butan-1-one?
The InChIKey is BQMDGTJQRASJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-8(2)7-10(12)9-5-3-4-6-11-9/h8H,3-7H2,1-2H3.
What are the key properties of 3-methyl-1-(2,3,4,5-tetrahydropyridin-6-yl)butan-1-one?
3-methyl-1-(2,3,4,5-tetrahydropyridin-6-yl)butan-1-one has a molecular weight of 167.25 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2,3,4,5-tetrahydropyridin-6-yl)butan-1-one is sourced from PubChem (CID 69098499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).