5-(4-pentylcyclohexyl)-2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]oxane

C31H44F4O — CID 123862596

About 5-(4-pentylcyclohexyl)-2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]oxane

5-(4-pentylcyclohexyl)-2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]oxane (PubChem CID 123862596) has the molecular formula C31H44F4O and a molecular weight of 508.68 g/mol. Its IUPAC name is 5-(4-pentylcyclohexyl)-2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]oxane.

Molecular Properties

• Compound Name: 5-(4-pentylcyclohexyl)-2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]oxane
• PubChem CID: 123862596
• Molecular Formula: C31H44F4O
• Molecular Weight: 508.68 g/mol
• Exact Mass: 508.33
• IUPAC Name: 5-(4-pentylcyclohexyl)-2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]oxane
• SMILES: CCCCCC1CCC(C2CCC(c3ccc(C4CCC(C(F)=CC(F)(F)F)CC4)cc3)OC2)CC1
• InChI: InChI=1S/C31H44F4O/c1-2-3-4-5-22-6-8-25(9-7-22)28-18-19-30(36-21-28)27-16-12-24(13-17-27)23-10-14-26(15-11-23)29(32)20-31(33,34)35/h12-13,16-17,20,22-23,25-26,28,30H,2-11,14-15,18-19,21H2,1H3
• InChIKey: FMHXVANGMNHTSI-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.68
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-pentylcyclohexyl)-2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]oxane?

The IUPAC name of 5-(4-pentylcyclohexyl)-2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]oxane (CID 123862596) is 5-(4-pentylcyclohexyl)-2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]oxane.

What is the SMILES notation for 5-(4-pentylcyclohexyl)-2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]oxane?

The canonical SMILES for 5-(4-pentylcyclohexyl)-2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]oxane is CCCCCC1CCC(C2CCC(c3ccc(C4CCC(C(F)=CC(F)(F)F)CC4)cc3)OC2)CC1.

What is the InChIKey of 5-(4-pentylcyclohexyl)-2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]oxane?

The InChIKey is FMHXVANGMNHTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44F4O/c1-2-3-4-5-22-6-8-25(9-7-22)28-18-19-30(36-21-28)27-16-12-24(13-17-27)23-10-14-26(15-11-23)29(32)20-31(33,34)35/h12-13,16-17,20,22-23,25-26,28,30H,2-11,14-15,18-19,21H2,1H3.

What are the key properties of 5-(4-pentylcyclohexyl)-2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]oxane?

5-(4-pentylcyclohexyl)-2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]oxane has a molecular weight of 508.68 g/mol, XLogP of 10.23, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-pentylcyclohexyl)-2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]oxane is sourced from PubChem (CID 123862596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).