ethyl 5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate

C13H14O3 — CID 4170118

IUPACethyl 5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate
SMILESCCOC(=O)C12C=CC(=O)C1C1C=CC2C1
InChIInChI=1S/C13H14O3/c1-2-16-12(15)13-6-5-10(14)11(13)8-3-4-9(13)7-8/h3-6,8-9,11H,2,7H2,1H3
InChIKeyZYKKBCZKDGUTCM-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.50
Rot. Bonds2

About ethyl 5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate

ethyl 5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate (PubChem CID 4170118) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is ethyl 5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate
PubChem CID4170118
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Nameethyl 5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate
SMILESCCOC(=O)C12C=CC(=O)C1C1C=CC2C1
InChIInChI=1S/C13H14O3/c1-2-16-12(15)13-6-5-10(14)11(13)8-3-4-9(13)7-8/h3-6,8-9,11H,2,7H2,1H3
InChIKeyZYKKBCZKDGUTCM-UHFFFAOYSA-N
XLogP1.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate?
The IUPAC name of ethyl 5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate (CID 4170118) is ethyl 5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate.
What is the SMILES notation for ethyl 5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate?
The canonical SMILES for ethyl 5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate is CCOC(=O)C12C=CC(=O)C1C1C=CC2C1.
What is the InChIKey of ethyl 5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate?
The InChIKey is ZYKKBCZKDGUTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-2-16-12(15)13-6-5-10(14)11(13)8-3-4-9(13)7-8/h3-6,8-9,11H,2,7H2,1H3.
What are the key properties of ethyl 5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate?
ethyl 5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate has a molecular weight of 218.25 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate is sourced from PubChem (CID 4170118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).