ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]acetate

C12H18O2 — CID 59077267

IUPACethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]acetate
SMILESCCOC(=O)/C=C1\C[C@@H]2CCCC[C@H]12
InChIInChI=1S/C12H18O2/c1-2-14-12(13)8-10-7-9-5-3-4-6-11(9)10/h8-9,11H,2-7H2,1H3/b10-8+/t9-,11-/m0/s1
InChIKeyMLGMXOQLUJMBLV-FBIFYRRTSA-N
MW194.27 g/mol
LogP2.69
Rot. Bonds2

About ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]acetate

ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]acetate (PubChem CID 59077267) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]acetate
PubChem CID59077267
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Nameethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]acetate
SMILESCCOC(=O)/C=C1\C[C@@H]2CCCC[C@H]12
InChIInChI=1S/C12H18O2/c1-2-14-12(13)8-10-7-9-5-3-4-6-11(9)10/h8-9,11H,2-7H2,1H3/b10-8+/t9-,11-/m0/s1
InChIKeyMLGMXOQLUJMBLV-FBIFYRRTSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate
CID 59093977
2-(2-ethoxy-2-oxoethylidene)cyclohexane-1-carboxylic acid
CID 137371720
ethyl (2Z)-2-(6-bicyclo[3.2.0]hept-2-enylidene)acetate
CID 13062610
ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]-2-cyanoacetate
CID 59077299
ethyl (2E)-2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)cyclopentylidene]acetate
CID 177463101
ethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10944902
ethyl (2Z)-2-(2-tert-butylcyclopentylidene)acetate
CID 165488646
3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;ethyl prop-2-enoate
CID 67103551
ethyl 2-[(3S)-3,4-dimethylcyclopentylidene]acetate
CID 142907959
ethyl 2-cyclobutylideneacetate
CID 15724666
ethyl (2E)-2-[(2S,3R,6S,7R,9E,10S,11R,12R,14S,15R,17S)-9-(2-ethoxy-2-oxoethylidene)-13-oxaheptacyclo[8.6.1.02,6.03,15.07,17.011,16.012,14]heptadecan-4-ylidene]acetate
CID 98557867
ethyl (2E)-2-(2-prop-2-enyloxan-3-ylidene)acetate
CID 15416620

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]acetate (CID 59077267) is ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]acetate is CCOC(=O)/C=C1\C[C@@H]2CCCC[C@H]12.
What is the InChIKey of ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]acetate?
The InChIKey is MLGMXOQLUJMBLV-FBIFYRRTSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-14-12(13)8-10-7-9-5-3-4-6-11(9)10/h8-9,11H,2-7H2,1H3/b10-8+/t9-,11-/m0/s1.
What are the key properties of ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]acetate?
ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]acetate has a molecular weight of 194.27 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]acetate is sourced from PubChem (CID 59077267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).