2-(4-but-3-enylcyclohexyl)-5-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane

C23H32F4O2 — CID 121476258

IUPAC2-(4-but-3-enylcyclohexyl)-5-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane
SMILESC=CCCC1CCC(C2CCC(C3=CC=C(OCC)C(F)(F)C3(F)F)CO2)CC1
InChIInChI=1S/C23H32F4O2/c1-3-5-6-16-7-9-17(10-8-16)20-13-11-18(15-29-20)19-12-14-21(28-4-2)23(26,27)22(19,24)25/h3,12,14,16-18,20H,1,4-11,13,15H2,2H3
InChIKeyIWIRFZGAWNIKIR-UHFFFAOYSA-N
MW416.50 g/mol
LogP6.69
Rot. Bonds7

About 2-(4-but-3-enylcyclohexyl)-5-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane

2-(4-but-3-enylcyclohexyl)-5-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane (PubChem CID 121476258) has the molecular formula C23H32F4O2 and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-(4-but-3-enylcyclohexyl)-5-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane.

Molecular Properties

Compound Name2-(4-but-3-enylcyclohexyl)-5-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane
PubChem CID121476258
Molecular FormulaC23H32F4O2
Molecular Weight416.50 g/mol
Exact Mass416.23
IUPAC Name2-(4-but-3-enylcyclohexyl)-5-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane
SMILESC=CCCC1CCC(C2CCC(C3=CC=C(OCC)C(F)(F)C3(F)F)CO2)CC1
InChIInChI=1S/C23H32F4O2/c1-3-5-6-16-7-9-17(10-8-16)20-13-11-18(15-29-20)19-12-14-21(28-4-2)23(26,27)22(19,24)25/h3,12,14,16-18,20H,1,4-11,13,15H2,2H3
InChIKeyIWIRFZGAWNIKIR-UHFFFAOYSA-N
XLogP6.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-but-3-enylcyclohexyl)-5-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane?
The IUPAC name of 2-(4-but-3-enylcyclohexyl)-5-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane (CID 121476258) is 2-(4-but-3-enylcyclohexyl)-5-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane.
What is the SMILES notation for 2-(4-but-3-enylcyclohexyl)-5-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane?
The canonical SMILES for 2-(4-but-3-enylcyclohexyl)-5-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane is C=CCCC1CCC(C2CCC(C3=CC=C(OCC)C(F)(F)C3(F)F)CO2)CC1.
What is the InChIKey of 2-(4-but-3-enylcyclohexyl)-5-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane?
The InChIKey is IWIRFZGAWNIKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F4O2/c1-3-5-6-16-7-9-17(10-8-16)20-13-11-18(15-29-20)19-12-14-21(28-4-2)23(26,27)22(19,24)25/h3,12,14,16-18,20H,1,4-11,13,15H2,2H3.
What are the key properties of 2-(4-but-3-enylcyclohexyl)-5-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane?
2-(4-but-3-enylcyclohexyl)-5-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane has a molecular weight of 416.50 g/mol, XLogP of 6.69, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-3-enylcyclohexyl)-5-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane is sourced from PubChem (CID 121476258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).