diethyl 2-[(1R,5S)-3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]propanedioate

C16H22O4 — CID 118283370

IUPACdiethyl 2-[(1R,5S)-3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1C[C@H]2CC(CC)=C[C@@H]12
InChIInChI=1S/C16H22O4/c1-4-10-7-11-9-13(12(11)8-10)14(15(17)19-5-2)16(18)20-6-3/h8,11-12H,4-7,9H2,1-3H3/t11-,12-/m1/s1
InChIKeyIZDZVKMHQRMMPM-VXGBXAGGSA-N
MW278.35 g/mol
LogP2.79
Rot. Bonds5

About diethyl 2-[(1R,5S)-3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]propanedioate

diethyl 2-[(1R,5S)-3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]propanedioate (PubChem CID 118283370) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is diethyl 2-[(1R,5S)-3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1R,5S)-3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]propanedioate
PubChem CID118283370
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namediethyl 2-[(1R,5S)-3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1C[C@H]2CC(CC)=C[C@@H]12
InChIInChI=1S/C16H22O4/c1-4-10-7-11-9-13(12(11)8-10)14(15(17)19-5-2)16(18)20-6-3/h8,11-12H,4-7,9H2,1-3H3/t11-,12-/m1/s1
InChIKeyIZDZVKMHQRMMPM-VXGBXAGGSA-N
XLogP2.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1R,5S)-3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]propanedioate?
The IUPAC name of diethyl 2-[(1R,5S)-3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]propanedioate (CID 118283370) is diethyl 2-[(1R,5S)-3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(1R,5S)-3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]propanedioate?
The canonical SMILES for diethyl 2-[(1R,5S)-3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]propanedioate is CCOC(=O)C(C(=O)OCC)=C1C[C@H]2CC(CC)=C[C@@H]12.
What is the InChIKey of diethyl 2-[(1R,5S)-3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]propanedioate?
The InChIKey is IZDZVKMHQRMMPM-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-10-7-11-9-13(12(11)8-10)14(15(17)19-5-2)16(18)20-6-3/h8,11-12H,4-7,9H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of diethyl 2-[(1R,5S)-3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]propanedioate?
diethyl 2-[(1R,5S)-3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]propanedioate has a molecular weight of 278.35 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1R,5S)-3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]propanedioate is sourced from PubChem (CID 118283370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).