ethyl 5-ethyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate

C13H20O4 — CID 70476778

IUPACethyl 5-ethyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate
SMILESCCOC(=O)C12CCCC(CC)(CC1)OC2=O
InChIInChI=1S/C13H20O4/c1-3-12-6-5-7-13(9-8-12,11(15)17-12)10(14)16-4-2/h3-9H2,1-2H3
InChIKeyNMAMZHUQKCXHPJ-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.21
Rot. Bonds3

About ethyl 5-ethyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate

ethyl 5-ethyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate (PubChem CID 70476778) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl 5-ethyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate
PubChem CID70476778
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nameethyl 5-ethyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate
SMILESCCOC(=O)C12CCCC(CC)(CC1)OC2=O
InChIInChI=1S/C13H20O4/c1-3-12-6-5-7-13(9-8-12,11(15)17-12)10(14)16-4-2/h3-9H2,1-2H3
InChIKeyNMAMZHUQKCXHPJ-UHFFFAOYSA-N
XLogP2.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate?
The IUPAC name of ethyl 5-ethyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate (CID 70476778) is ethyl 5-ethyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate?
The canonical SMILES for ethyl 5-ethyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate is CCOC(=O)C12CCCC(CC)(CC1)OC2=O.
What is the InChIKey of ethyl 5-ethyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate?
The InChIKey is NMAMZHUQKCXHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-12-6-5-7-13(9-8-12,11(15)17-12)10(14)16-4-2/h3-9H2,1-2H3.
What are the key properties of ethyl 5-ethyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate?
ethyl 5-ethyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate is sourced from PubChem (CID 70476778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).