3a-ethenyl-7a-(2-methoxyethoxymethoxy)-7,7-bis(trifluoromethyl)-1,2,3,4,5,6-hexahydroindene

C17H24F6O3 — CID 23405527

IUPAC3a-ethenyl-7a-(2-methoxyethoxymethoxy)-7,7-bis(trifluoromethyl)-1,2,3,4,5,6-hexahydroindene
SMILESC=CC12CCCC1(OCOCCOC)C(C(F)(F)F)(C(F)(F)F)CCC2
InChIInChI=1S/C17H24F6O3/c1-3-13-6-4-8-14(16(18,19)20,17(21,22)23)15(13,9-5-7-13)26-12-25-11-10-24-2/h3H,1,4-12H2,2H3
InChIKeyIWBZQKWKDIEXIV-UHFFFAOYSA-N
MW390.36 g/mol
LogP5.01
Rot. Bonds7

About 3a-ethenyl-7a-(2-methoxyethoxymethoxy)-7,7-bis(trifluoromethyl)-1,2,3,4,5,6-hexahydroindene

3a-ethenyl-7a-(2-methoxyethoxymethoxy)-7,7-bis(trifluoromethyl)-1,2,3,4,5,6-hexahydroindene (PubChem CID 23405527) has the molecular formula C17H24F6O3 and a molecular weight of 390.36 g/mol. Its IUPAC name is 3a-ethenyl-7a-(2-methoxyethoxymethoxy)-7,7-bis(trifluoromethyl)-1,2,3,4,5,6-hexahydroindene.

Molecular Properties

Compound Name3a-ethenyl-7a-(2-methoxyethoxymethoxy)-7,7-bis(trifluoromethyl)-1,2,3,4,5,6-hexahydroindene
PubChem CID23405527
Molecular FormulaC17H24F6O3
Molecular Weight390.36 g/mol
Exact Mass390.16
IUPAC Name3a-ethenyl-7a-(2-methoxyethoxymethoxy)-7,7-bis(trifluoromethyl)-1,2,3,4,5,6-hexahydroindene
SMILESC=CC12CCCC1(OCOCCOC)C(C(F)(F)F)(C(F)(F)F)CCC2
InChIInChI=1S/C17H24F6O3/c1-3-13-6-4-8-14(16(18,19)20,17(21,22)23)15(13,9-5-7-13)26-12-25-11-10-24-2/h3H,1,4-12H2,2H3
InChIKeyIWBZQKWKDIEXIV-UHFFFAOYSA-N
XLogP5.01
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.36
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3a-ethenyl-7a-(2-methoxyethoxymethoxy)-7,7-bis(trifluoromethyl)-1,2,3,4,5,6-hexahydroindene?
The IUPAC name of 3a-ethenyl-7a-(2-methoxyethoxymethoxy)-7,7-bis(trifluoromethyl)-1,2,3,4,5,6-hexahydroindene (CID 23405527) is 3a-ethenyl-7a-(2-methoxyethoxymethoxy)-7,7-bis(trifluoromethyl)-1,2,3,4,5,6-hexahydroindene.
What is the SMILES notation for 3a-ethenyl-7a-(2-methoxyethoxymethoxy)-7,7-bis(trifluoromethyl)-1,2,3,4,5,6-hexahydroindene?
The canonical SMILES for 3a-ethenyl-7a-(2-methoxyethoxymethoxy)-7,7-bis(trifluoromethyl)-1,2,3,4,5,6-hexahydroindene is C=CC12CCCC1(OCOCCOC)C(C(F)(F)F)(C(F)(F)F)CCC2.
What is the InChIKey of 3a-ethenyl-7a-(2-methoxyethoxymethoxy)-7,7-bis(trifluoromethyl)-1,2,3,4,5,6-hexahydroindene?
The InChIKey is IWBZQKWKDIEXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F6O3/c1-3-13-6-4-8-14(16(18,19)20,17(21,22)23)15(13,9-5-7-13)26-12-25-11-10-24-2/h3H,1,4-12H2,2H3.
What are the key properties of 3a-ethenyl-7a-(2-methoxyethoxymethoxy)-7,7-bis(trifluoromethyl)-1,2,3,4,5,6-hexahydroindene?
3a-ethenyl-7a-(2-methoxyethoxymethoxy)-7,7-bis(trifluoromethyl)-1,2,3,4,5,6-hexahydroindene has a molecular weight of 390.36 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-ethenyl-7a-(2-methoxyethoxymethoxy)-7,7-bis(trifluoromethyl)-1,2,3,4,5,6-hexahydroindene is sourced from PubChem (CID 23405527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).