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

C32H48F6O2 — CID 121476367

IUPAC5-[difluoro-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxymethyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]oxane
SMILESCCCCCC1CCC(C2CCC(C3CCC(C(F)(F)OC4=CC=C(CCC)C(F)(F)C4(F)F)CO3)CC2)CC1
InChIInChI=1S/C32H48F6O2/c1-3-5-6-8-22-9-11-23(12-10-22)24-13-15-25(16-14-24)28-19-17-27(21-39-28)32(37,38)40-29-20-18-26(7-4-2)30(33,34)31(29,35)36/h18,20,22-25,27-28H,3-17,19,21H2,1-2H3
InChIKeyTXUWOCXQBCZUKX-UHFFFAOYSA-N
MW578.72 g/mol
LogP10.48
Rot. Bonds11

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

5-[difluoro-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxymethyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]oxane (PubChem CID 121476367) has the molecular formula C32H48F6O2 and a molecular weight of 578.72 g/mol. Its IUPAC name is 5-[difluoro-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxymethyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]oxane.

Molecular Properties

Compound Name5-[difluoro-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxymethyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]oxane
PubChem CID121476367
Molecular FormulaC32H48F6O2
Molecular Weight578.72 g/mol
Exact Mass578.36
IUPAC Name5-[difluoro-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxymethyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]oxane
SMILESCCCCCC1CCC(C2CCC(C3CCC(C(F)(F)OC4=CC=C(CCC)C(F)(F)C4(F)F)CO3)CC2)CC1
InChIInChI=1S/C32H48F6O2/c1-3-5-6-8-22-9-11-23(12-10-22)24-13-15-25(16-14-24)28-19-17-27(21-39-28)32(37,38)40-29-20-18-26(7-4-2)30(33,34)31(29,35)36/h18,20,22-25,27-28H,3-17,19,21H2,1-2H3
InChIKeyTXUWOCXQBCZUKX-UHFFFAOYSA-N
XLogP10.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.72
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxymethyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]oxane?
The IUPAC name of 5-[difluoro-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxymethyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]oxane (CID 121476367) is 5-[difluoro-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxymethyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]oxane.
What is the SMILES notation for 5-[difluoro-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxymethyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]oxane?
The canonical SMILES for 5-[difluoro-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxymethyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]oxane is CCCCCC1CCC(C2CCC(C3CCC(C(F)(F)OC4=CC=C(CCC)C(F)(F)C4(F)F)CO3)CC2)CC1.
What is the InChIKey of 5-[difluoro-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxymethyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]oxane?
The InChIKey is TXUWOCXQBCZUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48F6O2/c1-3-5-6-8-22-9-11-23(12-10-22)24-13-15-25(16-14-24)28-19-17-27(21-39-28)32(37,38)40-29-20-18-26(7-4-2)30(33,34)31(29,35)36/h18,20,22-25,27-28H,3-17,19,21H2,1-2H3.
What are the key properties of 5-[difluoro-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxymethyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]oxane?
5-[difluoro-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxymethyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]oxane has a molecular weight of 578.72 g/mol, XLogP of 10.48, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxymethyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]oxane is sourced from PubChem (CID 121476367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).