2-[4-[1-[4-(2,2-dimethylcyclobutyl)-2-methylphenoxy]propan-2-yloxy]-3-methylphenyl]-3,3-dimethyloxetane

C28H38O3 — CID 143239785

IUPAC2-[4-[1-[4-(2,2-dimethylcyclobutyl)-2-methylphenoxy]propan-2-yloxy]-3-methylphenyl]-3,3-dimethyloxetane
SMILESCc1cc(C2CCC2(C)C)ccc1OCC(C)Oc1ccc(C2OCC2(C)C)cc1C
InChIInChI=1S/C28H38O3/c1-18-14-21(23-12-13-27(23,4)5)8-10-24(18)29-16-20(3)31-25-11-9-22(15-19(25)2)26-28(6,7)17-30-26/h8-11,14-15,20,23,26H,12-13,16-17H2,1-7H3
InChIKeyASYHCGBRJJBJIM-UHFFFAOYSA-N
MW422.61 g/mol
LogP7.15
Rot. Bonds7

About 2-[4-[1-[4-(2,2-dimethylcyclobutyl)-2-methylphenoxy]propan-2-yloxy]-3-methylphenyl]-3,3-dimethyloxetane

2-[4-[1-[4-(2,2-dimethylcyclobutyl)-2-methylphenoxy]propan-2-yloxy]-3-methylphenyl]-3,3-dimethyloxetane (PubChem CID 143239785) has the molecular formula C28H38O3 and a molecular weight of 422.61 g/mol. Its IUPAC name is 2-[4-[1-[4-(2,2-dimethylcyclobutyl)-2-methylphenoxy]propan-2-yloxy]-3-methylphenyl]-3,3-dimethyloxetane.

Molecular Properties

Compound Name2-[4-[1-[4-(2,2-dimethylcyclobutyl)-2-methylphenoxy]propan-2-yloxy]-3-methylphenyl]-3,3-dimethyloxetane
PubChem CID143239785
Molecular FormulaC28H38O3
Molecular Weight422.61 g/mol
Exact Mass422.28
IUPAC Name2-[4-[1-[4-(2,2-dimethylcyclobutyl)-2-methylphenoxy]propan-2-yloxy]-3-methylphenyl]-3,3-dimethyloxetane
SMILESCc1cc(C2CCC2(C)C)ccc1OCC(C)Oc1ccc(C2OCC2(C)C)cc1C
InChIInChI=1S/C28H38O3/c1-18-14-21(23-12-13-27(23,4)5)8-10-24(18)29-16-20(3)31-25-11-9-22(15-19(25)2)26-28(6,7)17-30-26/h8-11,14-15,20,23,26H,12-13,16-17H2,1-7H3
InChIKeyASYHCGBRJJBJIM-UHFFFAOYSA-N
XLogP7.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-[1-[4-(2,2-dimethylcyclobutyl)-2-methylphenoxy]propan-2-yloxy]-3-methylphenyl]-3,3-dimethyloxetane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[4-(2,2-dimethylcyclobutyl)-2-methylphenoxy]propan-2-yloxy]-3-methylphenyl]-3,3-dimethyloxetane?
The IUPAC name of 2-[4-[1-[4-(2,2-dimethylcyclobutyl)-2-methylphenoxy]propan-2-yloxy]-3-methylphenyl]-3,3-dimethyloxetane (CID 143239785) is 2-[4-[1-[4-(2,2-dimethylcyclobutyl)-2-methylphenoxy]propan-2-yloxy]-3-methylphenyl]-3,3-dimethyloxetane.
What is the SMILES notation for 2-[4-[1-[4-(2,2-dimethylcyclobutyl)-2-methylphenoxy]propan-2-yloxy]-3-methylphenyl]-3,3-dimethyloxetane?
The canonical SMILES for 2-[4-[1-[4-(2,2-dimethylcyclobutyl)-2-methylphenoxy]propan-2-yloxy]-3-methylphenyl]-3,3-dimethyloxetane is Cc1cc(C2CCC2(C)C)ccc1OCC(C)Oc1ccc(C2OCC2(C)C)cc1C.
What is the InChIKey of 2-[4-[1-[4-(2,2-dimethylcyclobutyl)-2-methylphenoxy]propan-2-yloxy]-3-methylphenyl]-3,3-dimethyloxetane?
The InChIKey is ASYHCGBRJJBJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O3/c1-18-14-21(23-12-13-27(23,4)5)8-10-24(18)29-16-20(3)31-25-11-9-22(15-19(25)2)26-28(6,7)17-30-26/h8-11,14-15,20,23,26H,12-13,16-17H2,1-7H3.
What are the key properties of 2-[4-[1-[4-(2,2-dimethylcyclobutyl)-2-methylphenoxy]propan-2-yloxy]-3-methylphenyl]-3,3-dimethyloxetane?
2-[4-[1-[4-(2,2-dimethylcyclobutyl)-2-methylphenoxy]propan-2-yloxy]-3-methylphenyl]-3,3-dimethyloxetane has a molecular weight of 422.61 g/mol, XLogP of 7.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[4-(2,2-dimethylcyclobutyl)-2-methylphenoxy]propan-2-yloxy]-3-methylphenyl]-3,3-dimethyloxetane is sourced from PubChem (CID 143239785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).