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

C10H17NO — CID 57329216

IUPAC3-methyl-1-(1,2,3,4-tetrahydropyridin-6-yl)butan-1-one
SMILESCC(C)CC(=O)C1=CCCCN1
InChIInChI=1S/C10H17NO/c1-8(2)7-10(12)9-5-3-4-6-11-9/h5,8,11H,3-4,6-7H2,1-2H3
InChIKeyXGDIOGDFCLBYMR-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.87
Rot. Bonds3

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

3-methyl-1-(1,2,3,4-tetrahydropyridin-6-yl)butan-1-one (PubChem CID 57329216) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 3-methyl-1-(1,2,3,4-tetrahydropyridin-6-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-(1,2,3,4-tetrahydropyridin-6-yl)butan-1-one
PubChem CID57329216
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name3-methyl-1-(1,2,3,4-tetrahydropyridin-6-yl)butan-1-one
SMILESCC(C)CC(=O)C1=CCCCN1
InChIInChI=1S/C10H17NO/c1-8(2)7-10(12)9-5-3-4-6-11-9/h5,8,11H,3-4,6-7H2,1-2H3
InChIKeyXGDIOGDFCLBYMR-UHFFFAOYSA-N
XLogP1.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1,2,3,4-tetrahydropyridin-6-yl)butan-1-one?
The IUPAC name of 3-methyl-1-(1,2,3,4-tetrahydropyridin-6-yl)butan-1-one (CID 57329216) is 3-methyl-1-(1,2,3,4-tetrahydropyridin-6-yl)butan-1-one.
What is the SMILES notation for 3-methyl-1-(1,2,3,4-tetrahydropyridin-6-yl)butan-1-one?
The canonical SMILES for 3-methyl-1-(1,2,3,4-tetrahydropyridin-6-yl)butan-1-one is CC(C)CC(=O)C1=CCCCN1.
What is the InChIKey of 3-methyl-1-(1,2,3,4-tetrahydropyridin-6-yl)butan-1-one?
The InChIKey is XGDIOGDFCLBYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-8(2)7-10(12)9-5-3-4-6-11-9/h5,8,11H,3-4,6-7H2,1-2H3.
What are the key properties of 3-methyl-1-(1,2,3,4-tetrahydropyridin-6-yl)butan-1-one?
3-methyl-1-(1,2,3,4-tetrahydropyridin-6-yl)butan-1-one has a molecular weight of 167.25 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1,2,3,4-tetrahydropyridin-6-yl)butan-1-one is sourced from PubChem (CID 57329216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).