3-[2-(4-methylphenyl)ethyl]-6-oxabicyclo[3.1.1]heptane

C15H20O — CID 177054467

IUPAC3-[2-(4-methylphenyl)ethyl]-6-oxabicyclo[3.1.1]heptane
SMILESCc1ccc(CCC2CC3CC(C2)O3)cc1
InChIInChI=1S/C15H20O/c1-11-2-4-12(5-3-11)6-7-13-8-14-10-15(9-13)16-14/h2-5,13-15H,6-10H2,1H3
InChIKeyHBIOIMDGLYNIPY-UHFFFAOYSA-N
MW216.32 g/mol
LogP3.50
Rot. Bonds3

About 3-[2-(4-methylphenyl)ethyl]-6-oxabicyclo[3.1.1]heptane

3-[2-(4-methylphenyl)ethyl]-6-oxabicyclo[3.1.1]heptane (PubChem CID 177054467) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)ethyl]-6-oxabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-[2-(4-methylphenyl)ethyl]-6-oxabicyclo[3.1.1]heptane
PubChem CID177054467
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Name3-[2-(4-methylphenyl)ethyl]-6-oxabicyclo[3.1.1]heptane
SMILESCc1ccc(CCC2CC3CC(C2)O3)cc1
InChIInChI=1S/C15H20O/c1-11-2-4-12(5-3-11)6-7-13-8-14-10-15(9-13)16-14/h2-5,13-15H,6-10H2,1H3
InChIKeyHBIOIMDGLYNIPY-UHFFFAOYSA-N
XLogP3.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenyl)ethyl]-6-oxabicyclo[3.1.1]heptane?
The IUPAC name of 3-[2-(4-methylphenyl)ethyl]-6-oxabicyclo[3.1.1]heptane (CID 177054467) is 3-[2-(4-methylphenyl)ethyl]-6-oxabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-[2-(4-methylphenyl)ethyl]-6-oxabicyclo[3.1.1]heptane?
The canonical SMILES for 3-[2-(4-methylphenyl)ethyl]-6-oxabicyclo[3.1.1]heptane is Cc1ccc(CCC2CC3CC(C2)O3)cc1.
What is the InChIKey of 3-[2-(4-methylphenyl)ethyl]-6-oxabicyclo[3.1.1]heptane?
The InChIKey is HBIOIMDGLYNIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O/c1-11-2-4-12(5-3-11)6-7-13-8-14-10-15(9-13)16-14/h2-5,13-15H,6-10H2,1H3.
What are the key properties of 3-[2-(4-methylphenyl)ethyl]-6-oxabicyclo[3.1.1]heptane?
3-[2-(4-methylphenyl)ethyl]-6-oxabicyclo[3.1.1]heptane has a molecular weight of 216.32 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenyl)ethyl]-6-oxabicyclo[3.1.1]heptane is sourced from PubChem (CID 177054467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).