[2-acetyl-1-(2-methylprop-2-enyl)piperidin-1-ium-1-yl] acetate

C13H22NO3+ — CID 123232353

IUPAC[2-acetyl-1-(2-methylprop-2-enyl)piperidin-1-ium-1-yl] acetate
SMILESC=C(C)C[N+]1(OC(C)=O)CCCCC1C(C)=O
InChIInChI=1S/C13H22NO3/c1-10(2)9-14(17-12(4)16)8-6-5-7-13(14)11(3)15/h13H,1,5-9H2,2-4H3/q+1
InChIKeyLPNMIYUMFHBPAL-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.00
Rot. Bonds4

About [2-acetyl-1-(2-methylprop-2-enyl)piperidin-1-ium-1-yl] acetate

[2-acetyl-1-(2-methylprop-2-enyl)piperidin-1-ium-1-yl] acetate (PubChem CID 123232353) has the molecular formula C13H22NO3+ and a molecular weight of 240.32 g/mol. Its IUPAC name is [2-acetyl-1-(2-methylprop-2-enyl)piperidin-1-ium-1-yl] acetate.

Molecular Properties

Compound Name[2-acetyl-1-(2-methylprop-2-enyl)piperidin-1-ium-1-yl] acetate
PubChem CID123232353
Molecular FormulaC13H22NO3+
Molecular Weight240.32 g/mol
Exact Mass240.16
IUPAC Name[2-acetyl-1-(2-methylprop-2-enyl)piperidin-1-ium-1-yl] acetate
SMILESC=C(C)C[N+]1(OC(C)=O)CCCCC1C(C)=O
InChIInChI=1S/C13H22NO3/c1-10(2)9-14(17-12(4)16)8-6-5-7-13(14)11(3)15/h13H,1,5-9H2,2-4H3/q+1
InChIKeyLPNMIYUMFHBPAL-UHFFFAOYSA-N
XLogP2.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.00
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-(2-methylprop-2-enyl)piperidin-1-ium-1-yl] acetate?
The IUPAC name of [2-acetyl-1-(2-methylprop-2-enyl)piperidin-1-ium-1-yl] acetate (CID 123232353) is [2-acetyl-1-(2-methylprop-2-enyl)piperidin-1-ium-1-yl] acetate.
What is the SMILES notation for [2-acetyl-1-(2-methylprop-2-enyl)piperidin-1-ium-1-yl] acetate?
The canonical SMILES for [2-acetyl-1-(2-methylprop-2-enyl)piperidin-1-ium-1-yl] acetate is C=C(C)C[N+]1(OC(C)=O)CCCCC1C(C)=O.
What is the InChIKey of [2-acetyl-1-(2-methylprop-2-enyl)piperidin-1-ium-1-yl] acetate?
The InChIKey is LPNMIYUMFHBPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22NO3/c1-10(2)9-14(17-12(4)16)8-6-5-7-13(14)11(3)15/h13H,1,5-9H2,2-4H3/q+1.
What are the key properties of [2-acetyl-1-(2-methylprop-2-enyl)piperidin-1-ium-1-yl] acetate?
[2-acetyl-1-(2-methylprop-2-enyl)piperidin-1-ium-1-yl] acetate has a molecular weight of 240.32 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyl-1-(2-methylprop-2-enyl)piperidin-1-ium-1-yl] acetate is sourced from PubChem (CID 123232353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).