4-(2-cyclopropylethyl)-1-[3-(2-methylpropoxy)phenyl]-2-oxabicyclo[2.2.2]octane

C22H32O2 — CID 129068323

IUPAC4-(2-cyclopropylethyl)-1-[3-(2-methylpropoxy)phenyl]-2-oxabicyclo[2.2.2]octane
SMILESCC(C)COc1cccc(C23CCC(CCC4CC4)(CC2)CO3)c1
InChIInChI=1S/C22H32O2/c1-17(2)15-23-20-5-3-4-19(14-20)22-12-10-21(11-13-22,16-24-22)9-8-18-6-7-18/h3-5,14,17-18H,6-13,15-16H2,1-2H3
InChIKeyABBHVIIBDBYZKT-UHFFFAOYSA-N
MW328.50 g/mol
LogP5.70
Rot. Bonds7

About 4-(2-cyclopropylethyl)-1-[3-(2-methylpropoxy)phenyl]-2-oxabicyclo[2.2.2]octane

4-(2-cyclopropylethyl)-1-[3-(2-methylpropoxy)phenyl]-2-oxabicyclo[2.2.2]octane (PubChem CID 129068323) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is 4-(2-cyclopropylethyl)-1-[3-(2-methylpropoxy)phenyl]-2-oxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-(2-cyclopropylethyl)-1-[3-(2-methylpropoxy)phenyl]-2-oxabicyclo[2.2.2]octane
PubChem CID129068323
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name4-(2-cyclopropylethyl)-1-[3-(2-methylpropoxy)phenyl]-2-oxabicyclo[2.2.2]octane
SMILESCC(C)COc1cccc(C23CCC(CCC4CC4)(CC2)CO3)c1
InChIInChI=1S/C22H32O2/c1-17(2)15-23-20-5-3-4-19(14-20)22-12-10-21(11-13-22,16-24-22)9-8-18-6-7-18/h3-5,14,17-18H,6-13,15-16H2,1-2H3
InChIKeyABBHVIIBDBYZKT-UHFFFAOYSA-N
XLogP5.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopropylethyl)-1-[3-(2-methylpropoxy)phenyl]-2-oxabicyclo[2.2.2]octane?
The IUPAC name of 4-(2-cyclopropylethyl)-1-[3-(2-methylpropoxy)phenyl]-2-oxabicyclo[2.2.2]octane (CID 129068323) is 4-(2-cyclopropylethyl)-1-[3-(2-methylpropoxy)phenyl]-2-oxabicyclo[2.2.2]octane.
What is the SMILES notation for 4-(2-cyclopropylethyl)-1-[3-(2-methylpropoxy)phenyl]-2-oxabicyclo[2.2.2]octane?
The canonical SMILES for 4-(2-cyclopropylethyl)-1-[3-(2-methylpropoxy)phenyl]-2-oxabicyclo[2.2.2]octane is CC(C)COc1cccc(C23CCC(CCC4CC4)(CC2)CO3)c1.
What is the InChIKey of 4-(2-cyclopropylethyl)-1-[3-(2-methylpropoxy)phenyl]-2-oxabicyclo[2.2.2]octane?
The InChIKey is ABBHVIIBDBYZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O2/c1-17(2)15-23-20-5-3-4-19(14-20)22-12-10-21(11-13-22,16-24-22)9-8-18-6-7-18/h3-5,14,17-18H,6-13,15-16H2,1-2H3.
What are the key properties of 4-(2-cyclopropylethyl)-1-[3-(2-methylpropoxy)phenyl]-2-oxabicyclo[2.2.2]octane?
4-(2-cyclopropylethyl)-1-[3-(2-methylpropoxy)phenyl]-2-oxabicyclo[2.2.2]octane has a molecular weight of 328.50 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopropylethyl)-1-[3-(2-methylpropoxy)phenyl]-2-oxabicyclo[2.2.2]octane is sourced from PubChem (CID 129068323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).