3-(hydroxymethyl)-1,2,5-trimethylpiperidin-4-one

C9H17NO2 — CID 130026721

IUPAC3-(hydroxymethyl)-1,2,5-trimethylpiperidin-4-one
SMILESCC1CN(C)C(C)C(CO)C1=O
InChIInChI=1S/C9H17NO2/c1-6-4-10(3)7(2)8(5-11)9(6)12/h6-8,11H,4-5H2,1-3H3
InChIKeyGSPCRQBCFZDKFG-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.13
Rot. Bonds1

About 3-(hydroxymethyl)-1,2,5-trimethylpiperidin-4-one

3-(hydroxymethyl)-1,2,5-trimethylpiperidin-4-one (PubChem CID 130026721) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1,2,5-trimethylpiperidin-4-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-1,2,5-trimethylpiperidin-4-one
PubChem CID130026721
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name3-(hydroxymethyl)-1,2,5-trimethylpiperidin-4-one
SMILESCC1CN(C)C(C)C(CO)C1=O
InChIInChI=1S/C9H17NO2/c1-6-4-10(3)7(2)8(5-11)9(6)12/h6-8,11H,4-5H2,1-3H3
InChIKeyGSPCRQBCFZDKFG-UHFFFAOYSA-N
XLogP0.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1,2,5-trimethylpiperidin-4-one?
The IUPAC name of 3-(hydroxymethyl)-1,2,5-trimethylpiperidin-4-one (CID 130026721) is 3-(hydroxymethyl)-1,2,5-trimethylpiperidin-4-one.
What is the SMILES notation for 3-(hydroxymethyl)-1,2,5-trimethylpiperidin-4-one?
The canonical SMILES for 3-(hydroxymethyl)-1,2,5-trimethylpiperidin-4-one is CC1CN(C)C(C)C(CO)C1=O.
What is the InChIKey of 3-(hydroxymethyl)-1,2,5-trimethylpiperidin-4-one?
The InChIKey is GSPCRQBCFZDKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-6-4-10(3)7(2)8(5-11)9(6)12/h6-8,11H,4-5H2,1-3H3.
What are the key properties of 3-(hydroxymethyl)-1,2,5-trimethylpiperidin-4-one?
3-(hydroxymethyl)-1,2,5-trimethylpiperidin-4-one has a molecular weight of 171.24 g/mol, XLogP of 0.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1,2,5-trimethylpiperidin-4-one is sourced from PubChem (CID 130026721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).