ethyl 2-[(1S,4R)-4-ethenyl-7,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]-2-oxoacetate

C15H20O3 — CID 12989625

IUPACethyl 2-[(1S,4R)-4-ethenyl-7,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]-2-oxoacetate
SMILESC=C[C@@]12C=C(C(=O)C(=O)OCC)[C@@H](CC1)C2(C)C
InChIInChI=1S/C15H20O3/c1-5-15-8-7-11(14(15,3)4)10(9-15)12(16)13(17)18-6-2/h5,9,11H,1,6-8H2,2-4H3/t11-,15+/m1/s1
InChIKeyUOLCWWCNICCYNL-ABAIWWIYSA-N
MW248.32 g/mol
LogP2.67
Rot. Bonds4

About ethyl 2-[(1S,4R)-4-ethenyl-7,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]-2-oxoacetate

ethyl 2-[(1S,4R)-4-ethenyl-7,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]-2-oxoacetate (PubChem CID 12989625) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is ethyl 2-[(1S,4R)-4-ethenyl-7,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(1S,4R)-4-ethenyl-7,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]-2-oxoacetate
PubChem CID12989625
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Nameethyl 2-[(1S,4R)-4-ethenyl-7,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]-2-oxoacetate
SMILESC=C[C@@]12C=C(C(=O)C(=O)OCC)[C@@H](CC1)C2(C)C
InChIInChI=1S/C15H20O3/c1-5-15-8-7-11(14(15,3)4)10(9-15)12(16)13(17)18-6-2/h5,9,11H,1,6-8H2,2-4H3/t11-,15+/m1/s1
InChIKeyUOLCWWCNICCYNL-ABAIWWIYSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,4R)-4-ethenyl-7,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[(1S,4R)-4-ethenyl-7,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]-2-oxoacetate (CID 12989625) is ethyl 2-[(1S,4R)-4-ethenyl-7,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(1S,4R)-4-ethenyl-7,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(1S,4R)-4-ethenyl-7,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]-2-oxoacetate is C=C[C@@]12C=C(C(=O)C(=O)OCC)[C@@H](CC1)C2(C)C.
What is the InChIKey of ethyl 2-[(1S,4R)-4-ethenyl-7,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]-2-oxoacetate?
The InChIKey is UOLCWWCNICCYNL-ABAIWWIYSA-N. The full InChI is InChI=1S/C15H20O3/c1-5-15-8-7-11(14(15,3)4)10(9-15)12(16)13(17)18-6-2/h5,9,11H,1,6-8H2,2-4H3/t11-,15+/m1/s1.
What are the key properties of ethyl 2-[(1S,4R)-4-ethenyl-7,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]-2-oxoacetate?
ethyl 2-[(1S,4R)-4-ethenyl-7,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]-2-oxoacetate has a molecular weight of 248.32 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,4R)-4-ethenyl-7,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]-2-oxoacetate is sourced from PubChem (CID 12989625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).