2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenyl]octan-1-one

C35H43F15O — CID 18650542

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenyl]octan-1-one

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenyl]octan-1-one (PubChem CID 18650542) has the molecular formula C35H43F15O and a molecular weight of 764.70 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenyl]octan-1-one.

Molecular Properties

• Compound Name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenyl]octan-1-one
• PubChem CID: 18650542
• Molecular Formula: C35H43F15O
• Molecular Weight: 764.70 g/mol
• Exact Mass: 764.31
• IUPAC Name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenyl]octan-1-one
• SMILES: CCCCCCCC1CCC(C2CCC(CCc3ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)CC2)CC1
• InChI: InChI=1S/C35H43F15O/c1-2-3-4-5-6-7-22-10-16-25(17-11-22)26-18-12-23(13-19-26)8-9-24-14-20-27(21-15-24)28(51)29(36,37)30(38,39)31(40,41)32(42,43)33(44,45)34(46,47)35(48,49)50/h14-15,20-23,25-26H,2-13,16-19H2,1H3
• InChIKey: IJCULUBJUJXJCR-UHFFFAOYSA-N
• XLogP: 13.15
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.70
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenyl]octan-1-one?

The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenyl]octan-1-one (CID 18650542) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenyl]octan-1-one.

What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenyl]octan-1-one?

The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenyl]octan-1-one is CCCCCCCC1CCC(C2CCC(CCc3ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)CC2)CC1.

What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenyl]octan-1-one?

The InChIKey is IJCULUBJUJXJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F15O/c1-2-3-4-5-6-7-22-10-16-25(17-11-22)26-18-12-23(13-19-26)8-9-24-14-20-27(21-15-24)28(51)29(36,37)30(38,39)31(40,41)32(42,43)33(44,45)34(46,47)35(48,49)50/h14-15,20-23,25-26H,2-13,16-19H2,1H3.

What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenyl]octan-1-one?

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenyl]octan-1-one has a molecular weight of 764.70 g/mol, XLogP of 13.15, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenyl]octan-1-one is sourced from PubChem (CID 18650542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).