3-[[3,5-dimethyl-4-[3-(2-methylpropyl)phenyl]phenoxy]methyl]-3-methyloxetane

C23H30O2 — CID 59450550

IUPAC3-[[3,5-dimethyl-4-[3-(2-methylpropyl)phenyl]phenoxy]methyl]-3-methyloxetane
SMILESCc1cc(OCC2(C)COC2)cc(C)c1-c1cccc(CC(C)C)c1
InChIInChI=1S/C23H30O2/c1-16(2)9-19-7-6-8-20(12-19)22-17(3)10-21(11-18(22)4)25-15-23(5)13-24-14-23/h6-8,10-12,16H,9,13-15H2,1-5H3
InChIKeyILUPMWQOSBJOTD-UHFFFAOYSA-N
MW338.49 g/mol
LogP5.58
Rot. Bonds6

About 3-[[3,5-dimethyl-4-[3-(2-methylpropyl)phenyl]phenoxy]methyl]-3-methyloxetane

3-[[3,5-dimethyl-4-[3-(2-methylpropyl)phenyl]phenoxy]methyl]-3-methyloxetane (PubChem CID 59450550) has the molecular formula C23H30O2 and a molecular weight of 338.49 g/mol. Its IUPAC name is 3-[[3,5-dimethyl-4-[3-(2-methylpropyl)phenyl]phenoxy]methyl]-3-methyloxetane.

Molecular Properties

Compound Name3-[[3,5-dimethyl-4-[3-(2-methylpropyl)phenyl]phenoxy]methyl]-3-methyloxetane
PubChem CID59450550
Molecular FormulaC23H30O2
Molecular Weight338.49 g/mol
Exact Mass338.22
IUPAC Name3-[[3,5-dimethyl-4-[3-(2-methylpropyl)phenyl]phenoxy]methyl]-3-methyloxetane
SMILESCc1cc(OCC2(C)COC2)cc(C)c1-c1cccc(CC(C)C)c1
InChIInChI=1S/C23H30O2/c1-16(2)9-19-7-6-8-20(12-19)22-17(3)10-21(11-18(22)4)25-15-23(5)13-24-14-23/h6-8,10-12,16H,9,13-15H2,1-5H3
InChIKeyILUPMWQOSBJOTD-UHFFFAOYSA-N
XLogP5.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-dimethyl-4-[3-(2-methylpropyl)phenyl]phenoxy]methyl]-3-methyloxetane?
The IUPAC name of 3-[[3,5-dimethyl-4-[3-(2-methylpropyl)phenyl]phenoxy]methyl]-3-methyloxetane (CID 59450550) is 3-[[3,5-dimethyl-4-[3-(2-methylpropyl)phenyl]phenoxy]methyl]-3-methyloxetane.
What is the SMILES notation for 3-[[3,5-dimethyl-4-[3-(2-methylpropyl)phenyl]phenoxy]methyl]-3-methyloxetane?
The canonical SMILES for 3-[[3,5-dimethyl-4-[3-(2-methylpropyl)phenyl]phenoxy]methyl]-3-methyloxetane is Cc1cc(OCC2(C)COC2)cc(C)c1-c1cccc(CC(C)C)c1.
What is the InChIKey of 3-[[3,5-dimethyl-4-[3-(2-methylpropyl)phenyl]phenoxy]methyl]-3-methyloxetane?
The InChIKey is ILUPMWQOSBJOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O2/c1-16(2)9-19-7-6-8-20(12-19)22-17(3)10-21(11-18(22)4)25-15-23(5)13-24-14-23/h6-8,10-12,16H,9,13-15H2,1-5H3.
What are the key properties of 3-[[3,5-dimethyl-4-[3-(2-methylpropyl)phenyl]phenoxy]methyl]-3-methyloxetane?
3-[[3,5-dimethyl-4-[3-(2-methylpropyl)phenyl]phenoxy]methyl]-3-methyloxetane has a molecular weight of 338.49 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-dimethyl-4-[3-(2-methylpropyl)phenyl]phenoxy]methyl]-3-methyloxetane is sourced from PubChem (CID 59450550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).