6-tert-butyl-1,4-benzodioxine;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1-benzofuran;7-tert-butyl-4H-chromene;7-tert-butyl-3,4-dihydro-2H-1,5-benzodioxepine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-3,4-dihydro-2H-chromene;ethane

C114H174O12 — CID 160713508

About 6-tert-butyl-1,4-benzodioxine;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1-benzofuran;7-tert-butyl-4H-chromene;7-tert-butyl-3,4-dihydro-2H-1,5-benzodioxepine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-3,4-dihydro-2H-chromene;ethane

6-tert-butyl-1,4-benzodioxine;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1-benzofuran;7-tert-butyl-4H-chromene;7-tert-butyl-3,4-dihydro-2H-1,5-benzodioxepine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-3,4-dihydro-2H-chromene;ethane (PubChem CID 160713508) has the molecular formula C114H174O12 and a molecular weight of 1736.63 g/mol. Its IUPAC name is 6-tert-butyl-1,4-benzodioxine;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1-benzofuran;7-tert-butyl-4H-chromene;7-tert-butyl-3,4-dihydro-2H-1,5-benzodioxepine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-3,4-dihydro-2H-chromene;ethane.

Molecular Properties

• Compound Name: 6-tert-butyl-1,4-benzodioxine;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1-benzofuran;7-tert-butyl-4H-chromene;7-tert-butyl-3,4-dihydro-2H-1,5-benzodioxepine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-3,4-dihydro-2H-chromene;ethane
• PubChem CID: 160713508
• Molecular Formula: C114H174O12
• Molecular Weight: 1736.63 g/mol
• Exact Mass: 1735.30
• IUPAC Name: 6-tert-butyl-1,4-benzodioxine;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1-benzofuran;7-tert-butyl-4H-chromene;7-tert-butyl-3,4-dihydro-2H-1,5-benzodioxepine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-3,4-dihydro-2H-chromene;ethane
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1ccc2c(c1)OC=CC2.CC(C)(C)c1ccc2c(c1)OC=CO2.CC(C)(C)c1ccc2c(c1)OCC2.CC(C)(C)c1ccc2c(c1)OCCC2.CC(C)(C)c1ccc2c(c1)OCCCO2.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2ccoc2c1
• InChI: InChI=1S/C13H18O2.C13H18O.C13H16O.C12H16O2.C12H14O2.C12H16O.C12H14O.C11H14O2.8C2H6/c1-13(2,3)10-5-6-11-12(9-10)15-8-4-7-14-11;2*1-13(2,3)11-7-6-10-5-4-8-14-12(10)9-11;2*1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;2*1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;8*1-2/h5-6,9H,4,7-8H2,1-3H3;6-7,9H,4-5,8H2,1-3H3;4,6-9H,5H2,1-3H3;4-5,8H,6-7H2,1-3H3;4-8H,1-3H3;4-5,8H,6-7H2,1-3H3;4-8H,1-3H3;4-6H,7H2,1-3H3;8*1-2H3
• InChIKey: RSDZJFDYNTWISS-UHFFFAOYSA-N
• XLogP: 33.44
• TPSA: 114.67 Ų
• H-Bond Acceptors: 12
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1736.63
LogP ≤ 5	33.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1,4-benzodioxine;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1-benzofuran;7-tert-butyl-4H-chromene;7-tert-butyl-3,4-dihydro-2H-1,5-benzodioxepine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-3,4-dihydro-2H-chromene;ethane?

The IUPAC name of 6-tert-butyl-1,4-benzodioxine;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1-benzofuran;7-tert-butyl-4H-chromene;7-tert-butyl-3,4-dihydro-2H-1,5-benzodioxepine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-3,4-dihydro-2H-chromene;ethane (CID 160713508) is 6-tert-butyl-1,4-benzodioxine;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1-benzofuran;7-tert-butyl-4H-chromene;7-tert-butyl-3,4-dihydro-2H-1,5-benzodioxepine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-3,4-dihydro-2H-chromene;ethane.

What is the SMILES notation for 6-tert-butyl-1,4-benzodioxine;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1-benzofuran;7-tert-butyl-4H-chromene;7-tert-butyl-3,4-dihydro-2H-1,5-benzodioxepine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-3,4-dihydro-2H-chromene;ethane?

The canonical SMILES for 6-tert-butyl-1,4-benzodioxine;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1-benzofuran;7-tert-butyl-4H-chromene;7-tert-butyl-3,4-dihydro-2H-1,5-benzodioxepine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-3,4-dihydro-2H-chromene;ethane is CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1ccc2c(c1)OC=CC2.CC(C)(C)c1ccc2c(c1)OC=CO2.CC(C)(C)c1ccc2c(c1)OCC2.CC(C)(C)c1ccc2c(c1)OCCC2.CC(C)(C)c1ccc2c(c1)OCCCO2.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2ccoc2c1.

What is the InChIKey of 6-tert-butyl-1,4-benzodioxine;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1-benzofuran;7-tert-butyl-4H-chromene;7-tert-butyl-3,4-dihydro-2H-1,5-benzodioxepine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-3,4-dihydro-2H-chromene;ethane?

The InChIKey is RSDZJFDYNTWISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2.C13H18O.C13H16O.C12H16O2.C12H14O2.C12H16O.C12H14O.C11H14O2.8C2H6/c1-13(2,3)10-5-6-11-12(9-10)15-8-4-7-14-11;2*1-13(2,3)11-7-6-10-5-4-8-14-12(10)9-11;2*1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;2*1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;8*1-2/h5-6,9H,4,7-8H2,1-3H3;6-7,9H,4-5,8H2,1-3H3;4,6-9H,5H2,1-3H3;4-5,8H,6-7H2,1-3H3;4-8H,1-3H3;4-5,8H,6-7H2,1-3H3;4-8H,1-3H3;4-6H,7H2,1-3H3;8*1-2H3.

What are the key properties of 6-tert-butyl-1,4-benzodioxine;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1-benzofuran;7-tert-butyl-4H-chromene;7-tert-butyl-3,4-dihydro-2H-1,5-benzodioxepine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-3,4-dihydro-2H-chromene;ethane?

6-tert-butyl-1,4-benzodioxine;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1-benzofuran;7-tert-butyl-4H-chromene;7-tert-butyl-3,4-dihydro-2H-1,5-benzodioxepine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-3,4-dihydro-2H-chromene;ethane has a molecular weight of 1736.63 g/mol, XLogP of 33.44, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-1,4-benzodioxine;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1-benzofuran;7-tert-butyl-4H-chromene;7-tert-butyl-3,4-dihydro-2H-1,5-benzodioxepine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-3,4-dihydro-2H-chromene;ethane is sourced from PubChem (CID 160713508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).