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

C11H16O4 — CID 5258265

IUPACmethyl 5-methyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate
SMILESCOC(=O)C12CCCC(C)(CC1)OC2=O
InChIInChI=1S/C11H16O4/c1-10-4-3-5-11(7-6-10,8(12)14-2)9(13)15-10/h3-7H2,1-2H3
InChIKeyKFMFRCLEHFFWLL-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.43
Rot. Bonds1

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

methyl 5-methyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate (PubChem CID 5258265) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is methyl 5-methyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate
PubChem CID5258265
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namemethyl 5-methyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate
SMILESCOC(=O)C12CCCC(C)(CC1)OC2=O
InChIInChI=1S/C11H16O4/c1-10-4-3-5-11(7-6-10,8(12)14-2)9(13)15-10/h3-7H2,1-2H3
InChIKeyKFMFRCLEHFFWLL-UHFFFAOYSA-N
XLogP1.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.43
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 methyl 5-methyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate?
The IUPAC name of methyl 5-methyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate (CID 5258265) is methyl 5-methyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate.
What is the SMILES notation for methyl 5-methyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate?
The canonical SMILES for methyl 5-methyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate is COC(=O)C12CCCC(C)(CC1)OC2=O.
What is the InChIKey of methyl 5-methyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate?
The InChIKey is KFMFRCLEHFFWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-10-4-3-5-11(7-6-10,8(12)14-2)9(13)15-10/h3-7H2,1-2H3.
What are the key properties of methyl 5-methyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate?
methyl 5-methyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate is sourced from PubChem (CID 5258265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).