(2-acetyl-1-prop-2-enylpiperidin-1-ium-1-yl) acetate

C12H20NO3+ — CID 123394886

IUPAC(2-acetyl-1-prop-2-enylpiperidin-1-ium-1-yl) acetate
SMILESC=CC[N+]1(OC(C)=O)CCCCC1C(C)=O
InChIInChI=1S/C12H20NO3/c1-4-8-13(16-11(3)15)9-6-5-7-12(13)10(2)14/h4,12H,1,5-9H2,2-3H3/q+1
InChIKeyXSANGHARORVKFK-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.61
Rot. Bonds4

About (2-acetyl-1-prop-2-enylpiperidin-1-ium-1-yl) acetate

(2-acetyl-1-prop-2-enylpiperidin-1-ium-1-yl) acetate (PubChem CID 123394886) has the molecular formula C12H20NO3+ and a molecular weight of 226.30 g/mol. Its IUPAC name is (2-acetyl-1-prop-2-enylpiperidin-1-ium-1-yl) acetate.

Molecular Properties

Compound Name(2-acetyl-1-prop-2-enylpiperidin-1-ium-1-yl) acetate
PubChem CID123394886
Molecular FormulaC12H20NO3+
Molecular Weight226.30 g/mol
Exact Mass226.14
IUPAC Name(2-acetyl-1-prop-2-enylpiperidin-1-ium-1-yl) acetate
SMILESC=CC[N+]1(OC(C)=O)CCCCC1C(C)=O
InChIInChI=1S/C12H20NO3/c1-4-8-13(16-11(3)15)9-6-5-7-12(13)10(2)14/h4,12H,1,5-9H2,2-3H3/q+1
InChIKeyXSANGHARORVKFK-UHFFFAOYSA-N
XLogP1.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-acetyl-1-prop-2-enylpiperidin-1-ium-1-yl) acetate?
The IUPAC name of (2-acetyl-1-prop-2-enylpiperidin-1-ium-1-yl) acetate (CID 123394886) is (2-acetyl-1-prop-2-enylpiperidin-1-ium-1-yl) acetate.
What is the SMILES notation for (2-acetyl-1-prop-2-enylpiperidin-1-ium-1-yl) acetate?
The canonical SMILES for (2-acetyl-1-prop-2-enylpiperidin-1-ium-1-yl) acetate is C=CC[N+]1(OC(C)=O)CCCCC1C(C)=O.
What is the InChIKey of (2-acetyl-1-prop-2-enylpiperidin-1-ium-1-yl) acetate?
The InChIKey is XSANGHARORVKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20NO3/c1-4-8-13(16-11(3)15)9-6-5-7-12(13)10(2)14/h4,12H,1,5-9H2,2-3H3/q+1.
What are the key properties of (2-acetyl-1-prop-2-enylpiperidin-1-ium-1-yl) acetate?
(2-acetyl-1-prop-2-enylpiperidin-1-ium-1-yl) acetate has a molecular weight of 226.30 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-1-prop-2-enylpiperidin-1-ium-1-yl) acetate is sourced from PubChem (CID 123394886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).