ethyl 3-oxo-2-(5,5,6-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)butanoate

C16H24O3 — CID 91321301

IUPACethyl 3-oxo-2-(5,5,6-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)butanoate
SMILESCCOC(=O)C(C(C)=O)C1=CC2CC1C(C)C2(C)C
InChIInChI=1S/C16H24O3/c1-6-19-15(18)14(10(3)17)13-8-11-7-12(13)9(2)16(11,4)5/h8-9,11-12,14H,6-7H2,1-5H3
InChIKeyOGIOBGSEANXMLA-UHFFFAOYSA-N
MW264.36 g/mol
LogP2.99
Rot. Bonds4

About ethyl 3-oxo-2-(5,5,6-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)butanoate

ethyl 3-oxo-2-(5,5,6-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)butanoate (PubChem CID 91321301) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is ethyl 3-oxo-2-(5,5,6-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)butanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-(5,5,6-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)butanoate
PubChem CID91321301
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Nameethyl 3-oxo-2-(5,5,6-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)butanoate
SMILESCCOC(=O)C(C(C)=O)C1=CC2CC1C(C)C2(C)C
InChIInChI=1S/C16H24O3/c1-6-19-15(18)14(10(3)17)13-8-11-7-12(13)9(2)16(11,4)5/h8-9,11-12,14H,6-7H2,1-5H3
InChIKeyOGIOBGSEANXMLA-UHFFFAOYSA-N
XLogP2.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-(5,5,6-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)butanoate?
The IUPAC name of ethyl 3-oxo-2-(5,5,6-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)butanoate (CID 91321301) is ethyl 3-oxo-2-(5,5,6-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)butanoate.
What is the SMILES notation for ethyl 3-oxo-2-(5,5,6-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)butanoate?
The canonical SMILES for ethyl 3-oxo-2-(5,5,6-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)butanoate is CCOC(=O)C(C(C)=O)C1=CC2CC1C(C)C2(C)C.
What is the InChIKey of ethyl 3-oxo-2-(5,5,6-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)butanoate?
The InChIKey is OGIOBGSEANXMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-6-19-15(18)14(10(3)17)13-8-11-7-12(13)9(2)16(11,4)5/h8-9,11-12,14H,6-7H2,1-5H3.
What are the key properties of ethyl 3-oxo-2-(5,5,6-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)butanoate?
ethyl 3-oxo-2-(5,5,6-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)butanoate has a molecular weight of 264.36 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-(5,5,6-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)butanoate is sourced from PubChem (CID 91321301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).