2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-pentylcyclohexyl)oxane

C26H40F4O2 — CID 121476292

IUPAC2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-pentylcyclohexyl)oxane
SMILESCCCCCC1CCC(C2CCC(CCC3=CC=C(OCC)C(F)(F)C3(F)F)OC2)CC1
InChIInChI=1S/C26H40F4O2/c1-3-5-6-7-19-8-10-20(11-9-19)21-12-15-23(32-18-21)16-13-22-14-17-24(31-4-2)26(29,30)25(22,27)28/h14,17,19-21,23H,3-13,15-16,18H2,1-2H3
InChIKeyVHGQVIKNDRENMS-UHFFFAOYSA-N
MW460.60 g/mol
LogP8.08
Rot. Bonds10

About 2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-pentylcyclohexyl)oxane

2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-pentylcyclohexyl)oxane (PubChem CID 121476292) has the molecular formula C26H40F4O2 and a molecular weight of 460.60 g/mol. Its IUPAC name is 2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-pentylcyclohexyl)oxane.

Molecular Properties

Compound Name2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-pentylcyclohexyl)oxane
PubChem CID121476292
Molecular FormulaC26H40F4O2
Molecular Weight460.60 g/mol
Exact Mass460.30
IUPAC Name2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-pentylcyclohexyl)oxane
SMILESCCCCCC1CCC(C2CCC(CCC3=CC=C(OCC)C(F)(F)C3(F)F)OC2)CC1
InChIInChI=1S/C26H40F4O2/c1-3-5-6-7-19-8-10-20(11-9-19)21-12-15-23(32-18-21)16-13-22-14-17-24(31-4-2)26(29,30)25(22,27)28/h14,17,19-21,23H,3-13,15-16,18H2,1-2H3
InChIKeyVHGQVIKNDRENMS-UHFFFAOYSA-N
XLogP8.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-pentylcyclohexyl)oxane?
The IUPAC name of 2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-pentylcyclohexyl)oxane (CID 121476292) is 2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-pentylcyclohexyl)oxane.
What is the SMILES notation for 2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-pentylcyclohexyl)oxane?
The canonical SMILES for 2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-pentylcyclohexyl)oxane is CCCCCC1CCC(C2CCC(CCC3=CC=C(OCC)C(F)(F)C3(F)F)OC2)CC1.
What is the InChIKey of 2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-pentylcyclohexyl)oxane?
The InChIKey is VHGQVIKNDRENMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40F4O2/c1-3-5-6-7-19-8-10-20(11-9-19)21-12-15-23(32-18-21)16-13-22-14-17-24(31-4-2)26(29,30)25(22,27)28/h14,17,19-21,23H,3-13,15-16,18H2,1-2H3.
What are the key properties of 2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-pentylcyclohexyl)oxane?
2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-pentylcyclohexyl)oxane has a molecular weight of 460.60 g/mol, XLogP of 8.08, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-pentylcyclohexyl)oxane is sourced from PubChem (CID 121476292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).