[(1R,2S,4R)-2-ethoxy-2-bicyclo[2.2.1]hept-5-enyl]methylidene-ethyloxidanium

C12H18O2 — CID 101344795

IUPAC[(1R,2S,4R)-2-ethoxy-2-bicyclo[2.2.1]hept-5-enyl]methylidene-ethyloxidanium
SMILESCCO[C@@]1(/[C-]=[O+]/CC)C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C12H18O2/c1-3-13-9-12(14-4-2)8-10-5-6-11(12)7-10/h5-6,10-11H,3-4,7-8H2,1-2H3/t10-,11+,12-/m1/s1
InChIKeyFXHAVYBFDGXJRQ-GRYCIOLGSA-N
MW194.27 g/mol
LogP2.02
Rot. Bonds4

About [(1R,2S,4R)-2-ethoxy-2-bicyclo[2.2.1]hept-5-enyl]methylidene-ethyloxidanium

[(1R,2S,4R)-2-ethoxy-2-bicyclo[2.2.1]hept-5-enyl]methylidene-ethyloxidanium (PubChem CID 101344795) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is [(1R,2S,4R)-2-ethoxy-2-bicyclo[2.2.1]hept-5-enyl]methylidene-ethyloxidanium.

Molecular Properties

Compound Name[(1R,2S,4R)-2-ethoxy-2-bicyclo[2.2.1]hept-5-enyl]methylidene-ethyloxidanium
PubChem CID101344795
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name[(1R,2S,4R)-2-ethoxy-2-bicyclo[2.2.1]hept-5-enyl]methylidene-ethyloxidanium
SMILESCCO[C@@]1(/[C-]=[O+]/CC)C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C12H18O2/c1-3-13-9-12(14-4-2)8-10-5-6-11(12)7-10/h5-6,10-11H,3-4,7-8H2,1-2H3/t10-,11+,12-/m1/s1
InChIKeyFXHAVYBFDGXJRQ-GRYCIOLGSA-N
XLogP2.02
TPSA20.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2S,4R)-2-ethoxy-2-bicyclo[2.2.1]hept-5-enyl]methylidene-ethyloxidanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S)-6-methylspiro[1,4-dioxane-3,5'-bicyclo[2.2.1]hept-2-ene]-2,5-dione
CID 58003185
[(1S,2S,4S)-2-formyl-2-bicyclo[2.2.1]hept-5-enyl] cyclohexanecarboxylate
CID 24938932
(2-Formyl-2-bicyclo[2.2.1]hept-5-enyl) cyclohexanecarboxylate
CID 74082546
[(1S,2R,4S)-2-formyl-2-bicyclo[2.2.1]hept-5-enyl] cyclohexanecarboxylate
CID 134923014
(1-Ethoxy-1-oxopropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 13306382
[2-[(2-Methylpropan-2-yl)oxy]-2-oxoethyl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22023867
[2-[(2-Methylpropan-2-yl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22023916
2-Methoxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 22904218
[2-(1-Ethylcyclopentyl)oxy-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22978990
Ethyl 2-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 57110318
(5R,8S)-2,4-bis(ethenyl)-8-methyl-6,9-dioxaspiro[4.5]decane-7,10-dione
CID 58003186
(1-oxo-1-propan-2-yloxypropan-2-yl) (1R)-4-[(1E,5E)-deca-1,5,9-trienyl]-2-ethenyl-1-[2-(2-methylpropanoyloxy)propanoyloxy]cyclopentane-1-carboxylate
CID 58003187

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-2-ethoxy-2-bicyclo[2.2.1]hept-5-enyl]methylidene-ethyloxidanium?
The IUPAC name of [(1R,2S,4R)-2-ethoxy-2-bicyclo[2.2.1]hept-5-enyl]methylidene-ethyloxidanium (CID 101344795) is [(1R,2S,4R)-2-ethoxy-2-bicyclo[2.2.1]hept-5-enyl]methylidene-ethyloxidanium.
What is the SMILES notation for [(1R,2S,4R)-2-ethoxy-2-bicyclo[2.2.1]hept-5-enyl]methylidene-ethyloxidanium?
The canonical SMILES for [(1R,2S,4R)-2-ethoxy-2-bicyclo[2.2.1]hept-5-enyl]methylidene-ethyloxidanium is CCO[C@@]1(/[C-]=[O+]/CC)C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of [(1R,2S,4R)-2-ethoxy-2-bicyclo[2.2.1]hept-5-enyl]methylidene-ethyloxidanium?
The InChIKey is FXHAVYBFDGXJRQ-GRYCIOLGSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-13-9-12(14-4-2)8-10-5-6-11(12)7-10/h5-6,10-11H,3-4,7-8H2,1-2H3/t10-,11+,12-/m1/s1.
What are the key properties of [(1R,2S,4R)-2-ethoxy-2-bicyclo[2.2.1]hept-5-enyl]methylidene-ethyloxidanium?
[(1R,2S,4R)-2-ethoxy-2-bicyclo[2.2.1]hept-5-enyl]methylidene-ethyloxidanium has a molecular weight of 194.27 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-2-ethoxy-2-bicyclo[2.2.1]hept-5-enyl]methylidene-ethyloxidanium is sourced from PubChem (CID 101344795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).