methyl 1-ethyl-2-oxabicyclo[2.2.2]octane-4-carboxylate

C11H18O3 — CID 176581482

IUPACmethyl 1-ethyl-2-oxabicyclo[2.2.2]octane-4-carboxylate
SMILESCCC12CCC(C(=O)OC)(CC1)CO2
InChIInChI=1S/C11H18O3/c1-3-11-6-4-10(5-7-11,8-14-11)9(12)13-2/h3-8H2,1-2H3
InChIKeyHKDGYAOVDAJMFG-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.90
Rot. Bonds2

About methyl 1-ethyl-2-oxabicyclo[2.2.2]octane-4-carboxylate

methyl 1-ethyl-2-oxabicyclo[2.2.2]octane-4-carboxylate (PubChem CID 176581482) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl 1-ethyl-2-oxabicyclo[2.2.2]octane-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-2-oxabicyclo[2.2.2]octane-4-carboxylate
PubChem CID176581482
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl 1-ethyl-2-oxabicyclo[2.2.2]octane-4-carboxylate
SMILESCCC12CCC(C(=O)OC)(CC1)CO2
InChIInChI=1S/C11H18O3/c1-3-11-6-4-10(5-7-11,8-14-11)9(12)13-2/h3-8H2,1-2H3
InChIKeyHKDGYAOVDAJMFG-UHFFFAOYSA-N
XLogP1.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-2-oxabicyclo[2.2.2]octane-4-carboxylate?
The IUPAC name of methyl 1-ethyl-2-oxabicyclo[2.2.2]octane-4-carboxylate (CID 176581482) is methyl 1-ethyl-2-oxabicyclo[2.2.2]octane-4-carboxylate.
What is the SMILES notation for methyl 1-ethyl-2-oxabicyclo[2.2.2]octane-4-carboxylate?
The canonical SMILES for methyl 1-ethyl-2-oxabicyclo[2.2.2]octane-4-carboxylate is CCC12CCC(C(=O)OC)(CC1)CO2.
What is the InChIKey of methyl 1-ethyl-2-oxabicyclo[2.2.2]octane-4-carboxylate?
The InChIKey is HKDGYAOVDAJMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-11-6-4-10(5-7-11,8-14-11)9(12)13-2/h3-8H2,1-2H3.
What are the key properties of methyl 1-ethyl-2-oxabicyclo[2.2.2]octane-4-carboxylate?
methyl 1-ethyl-2-oxabicyclo[2.2.2]octane-4-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-2-oxabicyclo[2.2.2]octane-4-carboxylate is sourced from PubChem (CID 176581482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).