5-(4-propylcyclohexyl)-2-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxane

C23H34F4O — CID 121476245

IUPAC5-(4-propylcyclohexyl)-2-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxane
SMILESCCCC1=CC=C(C2CCC(C3CCC(CCC)CC3)CO2)C(F)(F)C1(F)F
InChIInChI=1S/C23H34F4O/c1-3-5-16-7-9-17(10-8-16)18-11-14-21(28-15-18)20-13-12-19(6-4-2)22(24,25)23(20,26)27/h12-13,16-18,21H,3-11,14-15H2,1-2H3
InChIKeyHOGUVYXJKSOFJU-UHFFFAOYSA-N
MW402.52 g/mol
LogP7.33
Rot. Bonds6

About 5-(4-propylcyclohexyl)-2-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxane

5-(4-propylcyclohexyl)-2-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxane (PubChem CID 121476245) has the molecular formula C23H34F4O and a molecular weight of 402.52 g/mol. Its IUPAC name is 5-(4-propylcyclohexyl)-2-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxane.

Molecular Properties

Compound Name5-(4-propylcyclohexyl)-2-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxane
PubChem CID121476245
Molecular FormulaC23H34F4O
Molecular Weight402.52 g/mol
Exact Mass402.25
IUPAC Name5-(4-propylcyclohexyl)-2-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxane
SMILESCCCC1=CC=C(C2CCC(C3CCC(CCC)CC3)CO2)C(F)(F)C1(F)F
InChIInChI=1S/C23H34F4O/c1-3-5-16-7-9-17(10-8-16)18-11-14-21(28-15-18)20-13-12-19(6-4-2)22(24,25)23(20,26)27/h12-13,16-18,21H,3-11,14-15H2,1-2H3
InChIKeyHOGUVYXJKSOFJU-UHFFFAOYSA-N
XLogP7.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-(4-propylcyclohexyl)-5-(1,1,2-trifluoroethoxy)-1H-naphthalene
CID 18411070
2-(2,2-Difluoroethenyl)-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]oxane
CID 20599461
2-(2,2-difluoroethenyl)-5-[4-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]cyclohexyl]oxane
CID 20599464
2-(2,2-difluoroethenyl)-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane
CID 20599472
2-[(E)-2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]ethenyl]-5-pentyloxane
CID 20599491
2-[(E)-2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]ethenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]oxane
CID 20599526
2-[4-[4-(5,5-difluoropent-4-enyl)cyclohexyl]butyl]-5-[4-[(E)-pent-1-enyl]cyclohexyl]oxane
CID 20599693
2-[(E)-but-1-enyl]-5-[4-[3-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]oxypropyl]cyclohexyl]oxane
CID 20599751
5-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-2-[(E)-3-methoxyprop-1-enyl]oxane
CID 20599877
5-[2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]ethyl]-2-[(E)-prop-1-enyl]oxane
CID 20599893
5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]oxane
CID 20599925
5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]butyl]oxane
CID 20599926

Frequently Asked Questions

What is the IUPAC name of 5-(4-propylcyclohexyl)-2-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxane?
The IUPAC name of 5-(4-propylcyclohexyl)-2-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxane (CID 121476245) is 5-(4-propylcyclohexyl)-2-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxane.
What is the SMILES notation for 5-(4-propylcyclohexyl)-2-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxane?
The canonical SMILES for 5-(4-propylcyclohexyl)-2-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxane is CCCC1=CC=C(C2CCC(C3CCC(CCC)CC3)CO2)C(F)(F)C1(F)F.
What is the InChIKey of 5-(4-propylcyclohexyl)-2-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxane?
The InChIKey is HOGUVYXJKSOFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F4O/c1-3-5-16-7-9-17(10-8-16)18-11-14-21(28-15-18)20-13-12-19(6-4-2)22(24,25)23(20,26)27/h12-13,16-18,21H,3-11,14-15H2,1-2H3.
What are the key properties of 5-(4-propylcyclohexyl)-2-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxane?
5-(4-propylcyclohexyl)-2-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxane has a molecular weight of 402.52 g/mol, XLogP of 7.33, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-propylcyclohexyl)-2-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxane is sourced from PubChem (CID 121476245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).