3-ethyl-3-(2-hexoxy-1H-inden-1-yl)oxetane

C20H28O2 — CID 150534531

IUPAC3-ethyl-3-(2-hexoxy-1H-inden-1-yl)oxetane
SMILESCCCCCCOC1=Cc2ccccc2C1C1(CC)COC1
InChIInChI=1S/C20H28O2/c1-3-5-6-9-12-22-18-13-16-10-7-8-11-17(16)19(18)20(4-2)14-21-15-20/h7-8,10-11,13,19H,3-6,9,12,14-15H2,1-2H3
InChIKeyIEODOGLPLPQMBT-UHFFFAOYSA-N
MW300.44 g/mol
LogP5.15
Rot. Bonds8

About 3-ethyl-3-(2-hexoxy-1H-inden-1-yl)oxetane

3-ethyl-3-(2-hexoxy-1H-inden-1-yl)oxetane (PubChem CID 150534531) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is 3-ethyl-3-(2-hexoxy-1H-inden-1-yl)oxetane.

Molecular Properties

Compound Name3-ethyl-3-(2-hexoxy-1H-inden-1-yl)oxetane
PubChem CID150534531
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name3-ethyl-3-(2-hexoxy-1H-inden-1-yl)oxetane
SMILESCCCCCCOC1=Cc2ccccc2C1C1(CC)COC1
InChIInChI=1S/C20H28O2/c1-3-5-6-9-12-22-18-13-16-10-7-8-11-17(16)19(18)20(4-2)14-21-15-20/h7-8,10-11,13,19H,3-6,9,12,14-15H2,1-2H3
InChIKeyIEODOGLPLPQMBT-UHFFFAOYSA-N
XLogP5.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-(2-hexoxy-1H-inden-1-yl)oxetane?
The IUPAC name of 3-ethyl-3-(2-hexoxy-1H-inden-1-yl)oxetane (CID 150534531) is 3-ethyl-3-(2-hexoxy-1H-inden-1-yl)oxetane.
What is the SMILES notation for 3-ethyl-3-(2-hexoxy-1H-inden-1-yl)oxetane?
The canonical SMILES for 3-ethyl-3-(2-hexoxy-1H-inden-1-yl)oxetane is CCCCCCOC1=Cc2ccccc2C1C1(CC)COC1.
What is the InChIKey of 3-ethyl-3-(2-hexoxy-1H-inden-1-yl)oxetane?
The InChIKey is IEODOGLPLPQMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2/c1-3-5-6-9-12-22-18-13-16-10-7-8-11-17(16)19(18)20(4-2)14-21-15-20/h7-8,10-11,13,19H,3-6,9,12,14-15H2,1-2H3.
What are the key properties of 3-ethyl-3-(2-hexoxy-1H-inden-1-yl)oxetane?
3-ethyl-3-(2-hexoxy-1H-inden-1-yl)oxetane has a molecular weight of 300.44 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-(2-hexoxy-1H-inden-1-yl)oxetane is sourced from PubChem (CID 150534531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).