ethyl 8,8-dimethyl-2-oxo-8-azoniabicyclo[3.2.1]oct-3-ene-6-carboxylate iodide

C12H18INO3 — CID 44887652

IUPACethyl 8,8-dimethyl-2-oxo-8-azoniabicyclo[3.2.1]oct-3-ene-6-carboxylate iodide
SMILESCCOC(=O)C1CC2C(=O)C=CC1[N+]2(C)C.[I-]
InChIInChI=1S/C12H18NO3.HI/c1-4-16-12(15)8-7-10-11(14)6-5-9(8)13(10,2)3;/h5-6,8-10H,4,7H2,1-3H3;1H/q+1;/p-1
InChIKeySZXCJALXPJFAHC-UHFFFAOYSA-M
MW351.18 g/mol
LogP-2.47
Rot. Bonds2

About ethyl 8,8-dimethyl-2-oxo-8-azoniabicyclo[3.2.1]oct-3-ene-6-carboxylate iodide

ethyl 8,8-dimethyl-2-oxo-8-azoniabicyclo[3.2.1]oct-3-ene-6-carboxylate iodide (PubChem CID 44887652) has the molecular formula C12H18INO3 and a molecular weight of 351.18 g/mol. Its IUPAC name is ethyl 8,8-dimethyl-2-oxo-8-azoniabicyclo[3.2.1]oct-3-ene-6-carboxylate iodide.

Molecular Properties

Compound Nameethyl 8,8-dimethyl-2-oxo-8-azoniabicyclo[3.2.1]oct-3-ene-6-carboxylate iodide
PubChem CID44887652
Molecular FormulaC12H18INO3
Molecular Weight351.18 g/mol
Exact Mass351.03
IUPAC Nameethyl 8,8-dimethyl-2-oxo-8-azoniabicyclo[3.2.1]oct-3-ene-6-carboxylate iodide
SMILESCCOC(=O)C1CC2C(=O)C=CC1[N+]2(C)C.[I-]
InChIInChI=1S/C12H18NO3.HI/c1-4-16-12(15)8-7-10-11(14)6-5-9(8)13(10,2)3;/h5-6,8-10H,4,7H2,1-3H3;1H/q+1;/p-1
InChIKeySZXCJALXPJFAHC-UHFFFAOYSA-M
XLogP-2.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.18
LogP ≤ 5-2.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8,8-dimethyl-2-oxo-8-azoniabicyclo[3.2.1]oct-3-ene-6-carboxylate iodide?
The IUPAC name of ethyl 8,8-dimethyl-2-oxo-8-azoniabicyclo[3.2.1]oct-3-ene-6-carboxylate iodide (CID 44887652) is ethyl 8,8-dimethyl-2-oxo-8-azoniabicyclo[3.2.1]oct-3-ene-6-carboxylate iodide.
What is the SMILES notation for ethyl 8,8-dimethyl-2-oxo-8-azoniabicyclo[3.2.1]oct-3-ene-6-carboxylate iodide?
The canonical SMILES for ethyl 8,8-dimethyl-2-oxo-8-azoniabicyclo[3.2.1]oct-3-ene-6-carboxylate iodide is CCOC(=O)C1CC2C(=O)C=CC1[N+]2(C)C.[I-].
What is the InChIKey of ethyl 8,8-dimethyl-2-oxo-8-azoniabicyclo[3.2.1]oct-3-ene-6-carboxylate iodide?
The InChIKey is SZXCJALXPJFAHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18NO3.HI/c1-4-16-12(15)8-7-10-11(14)6-5-9(8)13(10,2)3;/h5-6,8-10H,4,7H2,1-3H3;1H/q+1;/p-1.
What are the key properties of ethyl 8,8-dimethyl-2-oxo-8-azoniabicyclo[3.2.1]oct-3-ene-6-carboxylate iodide?
ethyl 8,8-dimethyl-2-oxo-8-azoniabicyclo[3.2.1]oct-3-ene-6-carboxylate iodide has a molecular weight of 351.18 g/mol, XLogP of -2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8,8-dimethyl-2-oxo-8-azoniabicyclo[3.2.1]oct-3-ene-6-carboxylate iodide is sourced from PubChem (CID 44887652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).