5-propyl-2-[4-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)cyclohexyl]oxane

C23H34F4O — CID 121476255

IUPAC5-propyl-2-[4-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)cyclohexyl]oxane
SMILESCCCC1=CC=C(C2CCC(C3CCC(CCC)CO3)CC2)C(F)(F)C1(F)F
InChIInChI=1S/C23H34F4O/c1-3-5-16-7-14-21(28-15-16)18-10-8-17(9-11-18)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
InChIKeyHVQUHPIDRRLVJH-UHFFFAOYSA-N
MW402.52 g/mol
LogP7.33
Rot. Bonds6

About 5-propyl-2-[4-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)cyclohexyl]oxane

5-propyl-2-[4-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)cyclohexyl]oxane (PubChem CID 121476255) has the molecular formula C23H34F4O and a molecular weight of 402.52 g/mol. Its IUPAC name is 5-propyl-2-[4-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)cyclohexyl]oxane.

Molecular Properties

Compound Name5-propyl-2-[4-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)cyclohexyl]oxane
PubChem CID121476255
Molecular FormulaC23H34F4O
Molecular Weight402.52 g/mol
Exact Mass402.25
IUPAC Name5-propyl-2-[4-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)cyclohexyl]oxane
SMILESCCCC1=CC=C(C2CCC(C3CCC(CCC)CO3)CC2)C(F)(F)C1(F)F
InChIInChI=1S/C23H34F4O/c1-3-5-16-7-14-21(28-15-16)18-10-8-17(9-11-18)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
InChIKeyHVQUHPIDRRLVJH-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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Frequently Asked Questions

What is the IUPAC name of 5-propyl-2-[4-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)cyclohexyl]oxane?
The IUPAC name of 5-propyl-2-[4-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)cyclohexyl]oxane (CID 121476255) is 5-propyl-2-[4-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)cyclohexyl]oxane.
What is the SMILES notation for 5-propyl-2-[4-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)cyclohexyl]oxane?
The canonical SMILES for 5-propyl-2-[4-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)cyclohexyl]oxane is CCCC1=CC=C(C2CCC(C3CCC(CCC)CO3)CC2)C(F)(F)C1(F)F.
What is the InChIKey of 5-propyl-2-[4-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)cyclohexyl]oxane?
The InChIKey is HVQUHPIDRRLVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F4O/c1-3-5-16-7-14-21(28-15-16)18-10-8-17(9-11-18)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-propyl-2-[4-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)cyclohexyl]oxane?
5-propyl-2-[4-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)cyclohexyl]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-propyl-2-[4-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)cyclohexyl]oxane is sourced from PubChem (CID 121476255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).