2-[4-[4-[(E)-2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]ethenyl]cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane

C29H45F5O3 — CID 90180120

About 2-[4-[4-[(E)-2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]ethenyl]cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane

2-[4-[4-[(E)-2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]ethenyl]cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane (PubChem CID 90180120) has the molecular formula C29H45F5O3 and a molecular weight of 536.67 g/mol. Its IUPAC name is 2-[4-[4-[(E)-2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]ethenyl]cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[4-[(E)-2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]ethenyl]cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane
• PubChem CID: 90180120
• Molecular Formula: C29H45F5O3
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.33
• IUPAC Name: 2-[4-[4-[(E)-2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]ethenyl]cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane
• SMILES: CCCC1COC(C2CCC(C3CCC(/C=C/C4CCC(C(F)(F)OC(F)(F)F)CC4)CC3)CC2)OC1
• InChI: InChI=1S/C29H45F5O3/c1-2-3-22-18-35-27(36-19-22)25-14-12-24(13-15-25)23-10-6-20(7-11-23)4-5-21-8-16-26(17-9-21)28(30,31)37-29(32,33)34/h4-5,20-27H,2-3,6-19H2,1H3/b5-4+
• InChIKey: XTYAUTSZMYKZCR-SNAWJCMRSA-N
• XLogP: 8.88
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(E)-2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]ethenyl]cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane?

The IUPAC name of 2-[4-[4-[(E)-2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]ethenyl]cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane (CID 90180120) is 2-[4-[4-[(E)-2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]ethenyl]cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane.

What is the SMILES notation for 2-[4-[4-[(E)-2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]ethenyl]cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane?

The canonical SMILES for 2-[4-[4-[(E)-2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]ethenyl]cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane is CCCC1COC(C2CCC(C3CCC(/C=C/C4CCC(C(F)(F)OC(F)(F)F)CC4)CC3)CC2)OC1.

What is the InChIKey of 2-[4-[4-[(E)-2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]ethenyl]cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane?

The InChIKey is XTYAUTSZMYKZCR-SNAWJCMRSA-N. The full InChI is InChI=1S/C29H45F5O3/c1-2-3-22-18-35-27(36-19-22)25-14-12-24(13-15-25)23-10-6-20(7-11-23)4-5-21-8-16-26(17-9-21)28(30,31)37-29(32,33)34/h4-5,20-27H,2-3,6-19H2,1H3/b5-4+.

What are the key properties of 2-[4-[4-[(E)-2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]ethenyl]cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane?

2-[4-[4-[(E)-2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]ethenyl]cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane has a molecular weight of 536.67 g/mol, XLogP of 8.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(E)-2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]ethenyl]cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 90180120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).