ethyl 2-(3-butyl-2-bicyclo[2.2.2]octa-2,5-dienyl)-2-oxoacetate

C16H22O3 — CID 102218988

IUPACethyl 2-(3-butyl-2-bicyclo[2.2.2]octa-2,5-dienyl)-2-oxoacetate
SMILESCCCCC1=C(C(=O)C(=O)OCC)C2C=CC1CC2
InChIInChI=1S/C16H22O3/c1-3-5-6-13-11-7-9-12(10-8-11)14(13)15(17)16(18)19-4-2/h7,9,11-12H,3-6,8,10H2,1-2H3
InChIKeyYUDAYRVRPQTORG-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.20
Rot. Bonds6

About ethyl 2-(3-butyl-2-bicyclo[2.2.2]octa-2,5-dienyl)-2-oxoacetate

ethyl 2-(3-butyl-2-bicyclo[2.2.2]octa-2,5-dienyl)-2-oxoacetate (PubChem CID 102218988) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is ethyl 2-(3-butyl-2-bicyclo[2.2.2]octa-2,5-dienyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-butyl-2-bicyclo[2.2.2]octa-2,5-dienyl)-2-oxoacetate
PubChem CID102218988
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Nameethyl 2-(3-butyl-2-bicyclo[2.2.2]octa-2,5-dienyl)-2-oxoacetate
SMILESCCCCC1=C(C(=O)C(=O)OCC)C2C=CC1CC2
InChIInChI=1S/C16H22O3/c1-3-5-6-13-11-7-9-12(10-8-11)14(13)15(17)16(18)19-4-2/h7,9,11-12H,3-6,8,10H2,1-2H3
InChIKeyYUDAYRVRPQTORG-UHFFFAOYSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.20
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-(3-butyl-2-bicyclo[2.2.2]octa-2,5-dienyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3-butyl-2-bicyclo[2.2.2]octa-2,5-dienyl)-2-oxoacetate (CID 102218988) is ethyl 2-(3-butyl-2-bicyclo[2.2.2]octa-2,5-dienyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-butyl-2-bicyclo[2.2.2]octa-2,5-dienyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-butyl-2-bicyclo[2.2.2]octa-2,5-dienyl)-2-oxoacetate is CCCCC1=C(C(=O)C(=O)OCC)C2C=CC1CC2.
What is the InChIKey of ethyl 2-(3-butyl-2-bicyclo[2.2.2]octa-2,5-dienyl)-2-oxoacetate?
The InChIKey is YUDAYRVRPQTORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-3-5-6-13-11-7-9-12(10-8-11)14(13)15(17)16(18)19-4-2/h7,9,11-12H,3-6,8,10H2,1-2H3.
What are the key properties of ethyl 2-(3-butyl-2-bicyclo[2.2.2]octa-2,5-dienyl)-2-oxoacetate?
ethyl 2-(3-butyl-2-bicyclo[2.2.2]octa-2,5-dienyl)-2-oxoacetate has a molecular weight of 262.35 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-butyl-2-bicyclo[2.2.2]octa-2,5-dienyl)-2-oxoacetate is sourced from PubChem (CID 102218988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).