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

C12H18O4 — CID 13423302

IUPACethyl 5-methyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate
SMILESCCOC(=O)C12CCCC(C)(CC1)OC2=O
InChIInChI=1S/C12H18O4/c1-3-15-9(13)12-6-4-5-11(2,7-8-12)16-10(12)14/h3-8H2,1-2H3
InChIKeyXOZPBQSJGLTSDQ-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.82
Rot. Bonds2

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

ethyl 5-methyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate (PubChem CID 13423302) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl 5-methyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate
PubChem CID13423302
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl 5-methyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate
SMILESCCOC(=O)C12CCCC(C)(CC1)OC2=O
InChIInChI=1S/C12H18O4/c1-3-15-9(13)12-6-4-5-11(2,7-8-12)16-10(12)14/h3-8H2,1-2H3
InChIKeyXOZPBQSJGLTSDQ-UHFFFAOYSA-N
XLogP1.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.82
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-methyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate?
The IUPAC name of ethyl 5-methyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate (CID 13423302) is ethyl 5-methyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate.
What is the SMILES notation for ethyl 5-methyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate?
The canonical SMILES for ethyl 5-methyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate is CCOC(=O)C12CCCC(C)(CC1)OC2=O.
What is the InChIKey of ethyl 5-methyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate?
The InChIKey is XOZPBQSJGLTSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-15-9(13)12-6-4-5-11(2,7-8-12)16-10(12)14/h3-8H2,1-2H3.
What are the key properties of ethyl 5-methyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate?
ethyl 5-methyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate is sourced from PubChem (CID 13423302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).