1-[2-(hydroxymethyl)piperidin-1-yl]-3-methylbut-2-en-1-one

C11H19NO2 — CID 43421563

IUPAC1-[2-(hydroxymethyl)piperidin-1-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1CCCCC1CO
InChIInChI=1S/C11H19NO2/c1-9(2)7-11(14)12-6-4-3-5-10(12)8-13/h7,10,13H,3-6,8H2,1-2H3
InChIKeyYUFGTSYZHHJIIB-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.33
Rot. Bonds2

About 1-[2-(hydroxymethyl)piperidin-1-yl]-3-methylbut-2-en-1-one

1-[2-(hydroxymethyl)piperidin-1-yl]-3-methylbut-2-en-1-one (PubChem CID 43421563) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)piperidin-1-yl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)piperidin-1-yl]-3-methylbut-2-en-1-one
PubChem CID43421563
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name1-[2-(hydroxymethyl)piperidin-1-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1CCCCC1CO
InChIInChI=1S/C11H19NO2/c1-9(2)7-11(14)12-6-4-3-5-10(12)8-13/h7,10,13H,3-6,8H2,1-2H3
InChIKeyYUFGTSYZHHJIIB-UHFFFAOYSA-N
XLogP1.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)piperidin-1-yl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)piperidin-1-yl]-3-methylbut-2-en-1-one (CID 43421563) is 1-[2-(hydroxymethyl)piperidin-1-yl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)piperidin-1-yl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)piperidin-1-yl]-3-methylbut-2-en-1-one is CC(C)=CC(=O)N1CCCCC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)piperidin-1-yl]-3-methylbut-2-en-1-one?
The InChIKey is YUFGTSYZHHJIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-9(2)7-11(14)12-6-4-3-5-10(12)8-13/h7,10,13H,3-6,8H2,1-2H3.
What are the key properties of 1-[2-(hydroxymethyl)piperidin-1-yl]-3-methylbut-2-en-1-one?
1-[2-(hydroxymethyl)piperidin-1-yl]-3-methylbut-2-en-1-one has a molecular weight of 197.28 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)piperidin-1-yl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 43421563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).