2-(1-ethylpiperidin-1-ium-4-ylidene)acetate

C9H15NO2 — CID 28791448

IUPAC2-(1-ethylpiperidin-1-ium-4-ylidene)acetate
SMILESCC[NH+]1CCC(=CC(=O)[O-])CC1
InChIInChI=1S/C9H15NO2/c1-2-10-5-3-8(4-6-10)7-9(11)12/h7H,2-6H2,1H3,(H,11,12)
InChIKeyABFZLEOTMIDUBD-UHFFFAOYSA-N
MW169.22 g/mol
LogP-1.64
Rot. Bonds2

About 2-(1-ethylpiperidin-1-ium-4-ylidene)acetate

2-(1-ethylpiperidin-1-ium-4-ylidene)acetate (PubChem CID 28791448) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 2-(1-ethylpiperidin-1-ium-4-ylidene)acetate.

Molecular Properties

Compound Name2-(1-ethylpiperidin-1-ium-4-ylidene)acetate
PubChem CID28791448
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name2-(1-ethylpiperidin-1-ium-4-ylidene)acetate
SMILESCC[NH+]1CCC(=CC(=O)[O-])CC1
InChIInChI=1S/C9H15NO2/c1-2-10-5-3-8(4-6-10)7-9(11)12/h7H,2-6H2,1H3,(H,11,12)
InChIKeyABFZLEOTMIDUBD-UHFFFAOYSA-N
XLogP-1.64
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 5-1.64
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 2-(1-ethylpiperidin-1-ium-4-ylidene)acetate?
The IUPAC name of 2-(1-ethylpiperidin-1-ium-4-ylidene)acetate (CID 28791448) is 2-(1-ethylpiperidin-1-ium-4-ylidene)acetate.
What is the SMILES notation for 2-(1-ethylpiperidin-1-ium-4-ylidene)acetate?
The canonical SMILES for 2-(1-ethylpiperidin-1-ium-4-ylidene)acetate is CC[NH+]1CCC(=CC(=O)[O-])CC1.
What is the InChIKey of 2-(1-ethylpiperidin-1-ium-4-ylidene)acetate?
The InChIKey is ABFZLEOTMIDUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-2-10-5-3-8(4-6-10)7-9(11)12/h7H,2-6H2,1H3,(H,11,12).
What are the key properties of 2-(1-ethylpiperidin-1-ium-4-ylidene)acetate?
2-(1-ethylpiperidin-1-ium-4-ylidene)acetate has a molecular weight of 169.22 g/mol, XLogP of -1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpiperidin-1-ium-4-ylidene)acetate is sourced from PubChem (CID 28791448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).