(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) acetate

C11H18NO2+ — CID 175678801

IUPAC(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) acetate
SMILESCC(=O)OC1CC2C=CC(C1)[N+]2(C)C
InChIInChI=1S/C11H18NO2/c1-8(13)14-11-6-9-4-5-10(7-11)12(9,2)3/h4-5,9-11H,6-7H2,1-3H3/q+1
InChIKeyWAJMGYMNZNYKRA-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.10
Rot. Bonds1

About (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) acetate

(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) acetate (PubChem CID 175678801) has the molecular formula C11H18NO2+ and a molecular weight of 196.27 g/mol. Its IUPAC name is (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) acetate.

Molecular Properties

Compound Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) acetate
PubChem CID175678801
Molecular FormulaC11H18NO2+
Molecular Weight196.27 g/mol
Exact Mass196.13
IUPAC Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) acetate
SMILESCC(=O)OC1CC2C=CC(C1)[N+]2(C)C
InChIInChI=1S/C11H18NO2/c1-8(13)14-11-6-9-4-5-10(7-11)12(9,2)3/h4-5,9-11H,6-7H2,1-3H3/q+1
InChIKeyWAJMGYMNZNYKRA-UHFFFAOYSA-N
XLogP1.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) acetate?
The IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) acetate (CID 175678801) is (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) acetate.
What is the SMILES notation for (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) acetate?
The canonical SMILES for (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) acetate is CC(=O)OC1CC2C=CC(C1)[N+]2(C)C.
What is the InChIKey of (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) acetate?
The InChIKey is WAJMGYMNZNYKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18NO2/c1-8(13)14-11-6-9-4-5-10(7-11)12(9,2)3/h4-5,9-11H,6-7H2,1-3H3/q+1.
What are the key properties of (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) acetate?
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) acetate has a molecular weight of 196.27 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) acetate is sourced from PubChem (CID 175678801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).