methyl 3-hydroxy-2-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate

C11H16O4 — CID 132551545

IUPACmethyl 3-hydroxy-2-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)C1(C)C2CCC(C(=O)C2)C1O
InChIInChI=1S/C11H16O4/c1-11(10(14)15-2)6-3-4-7(9(11)13)8(12)5-6/h6-7,9,13H,3-5H2,1-2H3
InChIKeyDNQGVVZAXHILFD-UHFFFAOYSA-N
MW212.24 g/mol
LogP0.53
Rot. Bonds1

About methyl 3-hydroxy-2-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate

methyl 3-hydroxy-2-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate (PubChem CID 132551545) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is methyl 3-hydroxy-2-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate
PubChem CID132551545
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namemethyl 3-hydroxy-2-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)C1(C)C2CCC(C(=O)C2)C1O
InChIInChI=1S/C11H16O4/c1-11(10(14)15-2)6-3-4-7(9(11)13)8(12)5-6/h6-7,9,13H,3-5H2,1-2H3
InChIKeyDNQGVVZAXHILFD-UHFFFAOYSA-N
XLogP0.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl 3-hydroxy-2-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate (CID 132551545) is methyl 3-hydroxy-2-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-2-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl 3-hydroxy-2-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate is COC(=O)C1(C)C2CCC(C(=O)C2)C1O.
What is the InChIKey of methyl 3-hydroxy-2-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is DNQGVVZAXHILFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-11(10(14)15-2)6-3-4-7(9(11)13)8(12)5-6/h6-7,9,13H,3-5H2,1-2H3.
What are the key properties of methyl 3-hydroxy-2-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate?
methyl 3-hydroxy-2-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 132551545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).