methyl 8-oxobicyclo[3.2.1]octane-3-carboxylate

C10H14O3 — CID 13370220

IUPACmethyl 8-oxobicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)C1CC2CCC(C1)C2=O
InChIInChI=1S/C10H14O3/c1-13-10(12)8-4-6-2-3-7(5-8)9(6)11/h6-8H,2-5H2,1H3
InChIKeyWMZCFOIZQHYOKP-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.16
Rot. Bonds1

About methyl 8-oxobicyclo[3.2.1]octane-3-carboxylate

methyl 8-oxobicyclo[3.2.1]octane-3-carboxylate (PubChem CID 13370220) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl 8-oxobicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-oxobicyclo[3.2.1]octane-3-carboxylate
PubChem CID13370220
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Namemethyl 8-oxobicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)C1CC2CCC(C1)C2=O
InChIInChI=1S/C10H14O3/c1-13-10(12)8-4-6-2-3-7(5-8)9(6)11/h6-8H,2-5H2,1H3
InChIKeyWMZCFOIZQHYOKP-UHFFFAOYSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 8-oxobicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of methyl 8-oxobicyclo[3.2.1]octane-3-carboxylate (CID 13370220) is methyl 8-oxobicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for methyl 8-oxobicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for methyl 8-oxobicyclo[3.2.1]octane-3-carboxylate is COC(=O)C1CC2CCC(C1)C2=O.
What is the InChIKey of methyl 8-oxobicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is WMZCFOIZQHYOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-13-10(12)8-4-6-2-3-7(5-8)9(6)11/h6-8H,2-5H2,1H3.
What are the key properties of methyl 8-oxobicyclo[3.2.1]octane-3-carboxylate?
methyl 8-oxobicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-oxobicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 13370220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).