ethyl 2-[(1S)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate

C13H18O4 — CID 69246872

IUPACethyl 2-[(1S)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate
SMILESCCOC(=O)C(O)=C1C(=O)C2CC[C@H]1C2(C)C
InChIInChI=1S/C13H18O4/c1-4-17-12(16)11(15)9-7-5-6-8(10(9)14)13(7,2)3/h7-8,15H,4-6H2,1-3H3/t7-,8?/m1/s1
InChIKeyXGMZPBNBRVTZDD-GVHYBUMESA-N
MW238.28 g/mol
LogP2.00
Rot. Bonds2

About ethyl 2-[(1S)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate

ethyl 2-[(1S)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate (PubChem CID 69246872) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is ethyl 2-[(1S)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-[(1S)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate
PubChem CID69246872
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameethyl 2-[(1S)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate
SMILESCCOC(=O)C(O)=C1C(=O)C2CC[C@H]1C2(C)C
InChIInChI=1S/C13H18O4/c1-4-17-12(16)11(15)9-7-5-6-8(10(9)14)13(7,2)3/h7-8,15H,4-6H2,1-3H3/t7-,8?/m1/s1
InChIKeyXGMZPBNBRVTZDD-GVHYBUMESA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[(1S)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate 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

ethyl (2Z)-2-hydroxy-2-(3-oxo-2-bicyclo[2.2.2]octanylidene)acetate
CID 58521587
ethyl (2Z)-2-(6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanylidene)-2-hydroxyacetate
CID 66766655
ethyl (2Z)-2-hydroxy-2-[(1S,5S)-2-oxo-3-bicyclo[3.1.0]hexanylidene]acetate
CID 155904274
ethyl (2E)-2-hydroxy-2-(2-oxabicyclo[2.2.2]octan-3-ylidene)acetate
CID 67029643
ethyl (2E)-2-hydroxy-2-(2-oxocyclohexylidene)acetate
CID 71775973
ethyl 2-(2-methyl-5-oxocyclopentyl)-2-oxoacetate
CID 57435071
ethyl 2-cyclopropyl-2-oxoacetate
CID 18370816
ethyl 2-(2,3-dioxocyclohexyl)-2-oxoacetate
CID 104539610
ethyl (2Z)-2-(2,5-dioxoimidazolidin-4-ylidene)propanoate
CID 15716915
ethyl 2-(4-methylcyclohexylidene)propanoate
CID 11041686
ethyl 2-(1-azabicyclo[3.2.1]octan-4-ylidene)propanoate
CID 105365529
CID 159370772
CID 159370772

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate?
The IUPAC name of ethyl 2-[(1S)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate (CID 69246872) is ethyl 2-[(1S)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-[(1S)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate?
The canonical SMILES for ethyl 2-[(1S)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate is CCOC(=O)C(O)=C1C(=O)C2CC[C@H]1C2(C)C.
What is the InChIKey of ethyl 2-[(1S)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate?
The InChIKey is XGMZPBNBRVTZDD-GVHYBUMESA-N. The full InChI is InChI=1S/C13H18O4/c1-4-17-12(16)11(15)9-7-5-6-8(10(9)14)13(7,2)3/h7-8,15H,4-6H2,1-3H3/t7-,8?/m1/s1.
What are the key properties of ethyl 2-[(1S)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate?
ethyl 2-[(1S)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate has a molecular weight of 238.28 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate is sourced from PubChem (CID 69246872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).