1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-methylpent-2-en-1-one

C13H23NO2 — CID 76941865

IUPAC1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-methylpent-2-en-1-one
SMILESCCC=C(C)C(=O)N1CCCC(CCO)C1
InChIInChI=1S/C13H23NO2/c1-3-5-11(2)13(16)14-8-4-6-12(10-14)7-9-15/h5,12,15H,3-4,6-10H2,1-2H3
InChIKeyNQQVDLUGVVWOSS-UHFFFAOYSA-N
MW225.33 g/mol
LogP1.96
Rot. Bonds4

About 1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-methylpent-2-en-1-one

1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-methylpent-2-en-1-one (PubChem CID 76941865) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-methylpent-2-en-1-one.

Molecular Properties

Compound Name1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-methylpent-2-en-1-one
PubChem CID76941865
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-methylpent-2-en-1-one
SMILESCCC=C(C)C(=O)N1CCCC(CCO)C1
InChIInChI=1S/C13H23NO2/c1-3-5-11(2)13(16)14-8-4-6-12(10-14)7-9-15/h5,12,15H,3-4,6-10H2,1-2H3
InChIKeyNQQVDLUGVVWOSS-UHFFFAOYSA-N
XLogP1.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 51.96
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-[3-(2-hydroxyethyl)piperidin-1-yl]-2-methylpent-2-en-1-one?
The IUPAC name of 1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-methylpent-2-en-1-one (CID 76941865) is 1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-methylpent-2-en-1-one.
What is the SMILES notation for 1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-methylpent-2-en-1-one?
The canonical SMILES for 1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-methylpent-2-en-1-one is CCC=C(C)C(=O)N1CCCC(CCO)C1.
What is the InChIKey of 1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-methylpent-2-en-1-one?
The InChIKey is NQQVDLUGVVWOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-3-5-11(2)13(16)14-8-4-6-12(10-14)7-9-15/h5,12,15H,3-4,6-10H2,1-2H3.
What are the key properties of 1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-methylpent-2-en-1-one?
1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-methylpent-2-en-1-one has a molecular weight of 225.33 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-methylpent-2-en-1-one is sourced from PubChem (CID 76941865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).