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

C21H28F4O2 — CID 121476247

IUPAC5-(4-ethenylcyclohexyl)-2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane
SMILESC=CC1CCC(C2CCC(C3=CC=C(OCC)C(F)(F)C3(F)F)OC2)CC1
InChIInChI=1S/C21H28F4O2/c1-3-14-5-7-15(8-6-14)16-9-11-18(27-13-16)17-10-12-19(26-4-2)21(24,25)20(17,22)23/h3,10,12,14-16,18H,1,4-9,11,13H2,2H3
InChIKeyBVVOKXIDAOSKMM-UHFFFAOYSA-N
MW388.45 g/mol
LogP5.91
Rot. Bonds5

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

5-(4-ethenylcyclohexyl)-2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane (PubChem CID 121476247) has the molecular formula C21H28F4O2 and a molecular weight of 388.45 g/mol. Its IUPAC name is 5-(4-ethenylcyclohexyl)-2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane.

Molecular Properties

Compound Name5-(4-ethenylcyclohexyl)-2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane
PubChem CID121476247
Molecular FormulaC21H28F4O2
Molecular Weight388.45 g/mol
Exact Mass388.20
IUPAC Name5-(4-ethenylcyclohexyl)-2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane
SMILESC=CC1CCC(C2CCC(C3=CC=C(OCC)C(F)(F)C3(F)F)OC2)CC1
InChIInChI=1S/C21H28F4O2/c1-3-14-5-7-15(8-6-14)16-9-11-18(27-13-16)17-10-12-19(26-4-2)21(24,25)20(17,22)23/h3,10,12,14-16,18H,1,4-9,11,13H2,2H3
InChIKeyBVVOKXIDAOSKMM-UHFFFAOYSA-N
XLogP5.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.45
LogP ≤ 55.91
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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Related Compounds

1,3-Difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]ethyl]cyclohexa-1,4-diene
CID 22080241
1,3-Difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexa-1,4-diene
CID 22080381
6,6-Difluoro-5-methyl-2-[4-(5-methyloxan-2-yl)cyclohexyl]-2,3-dihydropyran
CID 53696108
2-[4-[Difluoro-(4-methylcyclohexyl)methoxy]cyclohexyl]-6,6-difluoro-5-methyl-2,3-dihydropyran
CID 54211034
3-[[4-(4-Ethyl-2,3-difluorocyclohexa-2,4-dien-1-yl)cyclohexyl]methoxy]-1,2-difluoro-6-(4-methylcyclohexyl)cyclohexa-1,3-diene
CID 68361800
3-[[4-(2,3-Difluoro-4-methylcyclohexa-2,4-dien-1-yl)cyclohexyl]methoxy]-1,2-difluoro-6-(4-propylcyclohexyl)cyclohexa-1,3-diene
CID 68362014
6-Cyclohexyl-3-[[4-(2,3-difluoro-4-methylcyclohexa-2,4-dien-1-yl)cyclohexyl]methoxy]-1,2-difluorocyclohexa-1,3-diene
CID 68362043
6-[4-[(4-Ethoxy-3-fluorocyclohex-2-en-1-yl)methoxy]cyclohexa-2,4-dien-1-yl]-1,2-difluoro-3-(4-propylcyclohexyl)cyclohexa-1,3-diene
CID 68363124
1,5-Difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexa-1,3-diene
CID 88372341
1,5-Difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]ethyl]cyclohexa-1,3-diene
CID 88372374
2-[4-[4-[[5,6-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]oxymethyl]cyclohexyl]-5,6-difluorocyclohexa-1,5-dien-1-yl]oxirane
CID 88953314
2-[4-[(2E,4Z)-6-[[2,3-difluoro-4-(4-pentylcyclohexyl)cyclohex-2-en-1-yl]methoxy]hepta-2,4,6-trien-3-yl]-2,3-difluorocyclohexa-2,4-dien-1-yl]oxirane
CID 88953413

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethenylcyclohexyl)-2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane?
The IUPAC name of 5-(4-ethenylcyclohexyl)-2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane (CID 121476247) is 5-(4-ethenylcyclohexyl)-2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane.
What is the SMILES notation for 5-(4-ethenylcyclohexyl)-2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane?
The canonical SMILES for 5-(4-ethenylcyclohexyl)-2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane is C=CC1CCC(C2CCC(C3=CC=C(OCC)C(F)(F)C3(F)F)OC2)CC1.
What is the InChIKey of 5-(4-ethenylcyclohexyl)-2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane?
The InChIKey is BVVOKXIDAOSKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F4O2/c1-3-14-5-7-15(8-6-14)16-9-11-18(27-13-16)17-10-12-19(26-4-2)21(24,25)20(17,22)23/h3,10,12,14-16,18H,1,4-9,11,13H2,2H3.
What are the key properties of 5-(4-ethenylcyclohexyl)-2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane?
5-(4-ethenylcyclohexyl)-2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane has a molecular weight of 388.45 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethenylcyclohexyl)-2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane is sourced from PubChem (CID 121476247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).