5-[difluoro-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)oxymethyl]-2-[4-(4-methylcyclohexyl)cyclohexyl]oxane

C26H38F6O2 — CID 144809581

IUPAC5-[difluoro-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)oxymethyl]-2-[4-(4-methylcyclohexyl)cyclohexyl]oxane
SMILESC=C(C)C(F)(F)C(F)(F)C(=C)OC(F)(F)C1CCC(C2CCC(C3CCC(C)CC3)CC2)OC1
InChIInChI=1S/C26H38F6O2/c1-16(2)24(27,28)25(29,30)18(4)34-26(31,32)22-13-14-23(33-15-22)21-11-9-20(10-12-21)19-7-5-17(3)6-8-19/h17,19-23H,1,4-15H2,2-3H3
InChIKeyAOMWDYIITSTJOU-UHFFFAOYSA-N
MW496.58 g/mol
LogP8.38
Rot. Bonds8

About 5-[difluoro-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)oxymethyl]-2-[4-(4-methylcyclohexyl)cyclohexyl]oxane

5-[difluoro-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)oxymethyl]-2-[4-(4-methylcyclohexyl)cyclohexyl]oxane (PubChem CID 144809581) has the molecular formula C26H38F6O2 and a molecular weight of 496.58 g/mol. Its IUPAC name is 5-[difluoro-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)oxymethyl]-2-[4-(4-methylcyclohexyl)cyclohexyl]oxane.

Molecular Properties

Compound Name5-[difluoro-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)oxymethyl]-2-[4-(4-methylcyclohexyl)cyclohexyl]oxane
PubChem CID144809581
Molecular FormulaC26H38F6O2
Molecular Weight496.58 g/mol
Exact Mass496.28
IUPAC Name5-[difluoro-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)oxymethyl]-2-[4-(4-methylcyclohexyl)cyclohexyl]oxane
SMILESC=C(C)C(F)(F)C(F)(F)C(=C)OC(F)(F)C1CCC(C2CCC(C3CCC(C)CC3)CC2)OC1
InChIInChI=1S/C26H38F6O2/c1-16(2)24(27,28)25(29,30)18(4)34-26(31,32)22-13-14-23(33-15-22)21-11-9-20(10-12-21)19-7-5-17(3)6-8-19/h17,19-23H,1,4-15H2,2-3H3
InChIKeyAOMWDYIITSTJOU-UHFFFAOYSA-N
XLogP8.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.58
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 5-[difluoro-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)oxymethyl]-2-[4-(4-methylcyclohexyl)cyclohexyl]oxane?
The IUPAC name of 5-[difluoro-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)oxymethyl]-2-[4-(4-methylcyclohexyl)cyclohexyl]oxane (CID 144809581) is 5-[difluoro-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)oxymethyl]-2-[4-(4-methylcyclohexyl)cyclohexyl]oxane.
What is the SMILES notation for 5-[difluoro-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)oxymethyl]-2-[4-(4-methylcyclohexyl)cyclohexyl]oxane?
The canonical SMILES for 5-[difluoro-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)oxymethyl]-2-[4-(4-methylcyclohexyl)cyclohexyl]oxane is C=C(C)C(F)(F)C(F)(F)C(=C)OC(F)(F)C1CCC(C2CCC(C3CCC(C)CC3)CC2)OC1.
What is the InChIKey of 5-[difluoro-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)oxymethyl]-2-[4-(4-methylcyclohexyl)cyclohexyl]oxane?
The InChIKey is AOMWDYIITSTJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F6O2/c1-16(2)24(27,28)25(29,30)18(4)34-26(31,32)22-13-14-23(33-15-22)21-11-9-20(10-12-21)19-7-5-17(3)6-8-19/h17,19-23H,1,4-15H2,2-3H3.
What are the key properties of 5-[difluoro-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)oxymethyl]-2-[4-(4-methylcyclohexyl)cyclohexyl]oxane?
5-[difluoro-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)oxymethyl]-2-[4-(4-methylcyclohexyl)cyclohexyl]oxane has a molecular weight of 496.58 g/mol, XLogP of 8.38, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)oxymethyl]-2-[4-(4-methylcyclohexyl)cyclohexyl]oxane is sourced from PubChem (CID 144809581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).