3,3-dimethylpiperidin-4-one

C7H13NO — CID 22278837

IUPAC3,3-dimethylpiperidin-4-one
SMILESCC1(C)CNCCC1=O
InChIInChI=1S/C7H13NO/c1-7(2)5-8-4-3-6(7)9/h8H,3-5H2,1-2H3
InChIKeyKXBPUMSPCLLXRZ-UHFFFAOYSA-N
MW127.19 g/mol
LogP0.57
Rot. Bonds

About 3,3-dimethylpiperidin-4-one

3,3-dimethylpiperidin-4-one (PubChem CID 22278837) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 3,3-dimethylpiperidin-4-one.

Molecular Properties

Compound Name3,3-dimethylpiperidin-4-one
PubChem CID22278837
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name3,3-dimethylpiperidin-4-one
SMILESCC1(C)CNCCC1=O
InChIInChI=1S/C7H13NO/c1-7(2)5-8-4-3-6(7)9/h8H,3-5H2,1-2H3
InChIKeyKXBPUMSPCLLXRZ-UHFFFAOYSA-N
XLogP0.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylpiperidin-4-one?
The IUPAC name of 3,3-dimethylpiperidin-4-one (CID 22278837) is 3,3-dimethylpiperidin-4-one.
What is the SMILES notation for 3,3-dimethylpiperidin-4-one?
The canonical SMILES for 3,3-dimethylpiperidin-4-one is CC1(C)CNCCC1=O.
What is the InChIKey of 3,3-dimethylpiperidin-4-one?
The InChIKey is KXBPUMSPCLLXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-7(2)5-8-4-3-6(7)9/h8H,3-5H2,1-2H3.
What are the key properties of 3,3-dimethylpiperidin-4-one?
3,3-dimethylpiperidin-4-one has a molecular weight of 127.19 g/mol, XLogP of 0.57, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylpiperidin-4-one is sourced from PubChem (CID 22278837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).