2-[4-[4-[[4-(4-ethenylcyclohexyl)-5,6-difluorocyclohexa-1,5-dien-1-yl]oxymethyl]cyclohexyl]-5,6-difluorocyclohexa-1,5-dien-1-yl]oxirane

C29H36F4O2 — CID 88953315

About 2-[4-[4-[[4-(4-ethenylcyclohexyl)-5,6-difluorocyclohexa-1,5-dien-1-yl]oxymethyl]cyclohexyl]-5,6-difluorocyclohexa-1,5-dien-1-yl]oxirane

2-[4-[4-[[4-(4-ethenylcyclohexyl)-5,6-difluorocyclohexa-1,5-dien-1-yl]oxymethyl]cyclohexyl]-5,6-difluorocyclohexa-1,5-dien-1-yl]oxirane (PubChem CID 88953315) has the molecular formula C29H36F4O2 and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-[4-[4-[[4-(4-ethenylcyclohexyl)-5,6-difluorocyclohexa-1,5-dien-1-yl]oxymethyl]cyclohexyl]-5,6-difluorocyclohexa-1,5-dien-1-yl]oxirane.

Molecular Properties

• Compound Name: 2-[4-[4-[[4-(4-ethenylcyclohexyl)-5,6-difluorocyclohexa-1,5-dien-1-yl]oxymethyl]cyclohexyl]-5,6-difluorocyclohexa-1,5-dien-1-yl]oxirane
• PubChem CID: 88953315
• Molecular Formula: C29H36F4O2
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.27
• IUPAC Name: 2-[4-[4-[[4-(4-ethenylcyclohexyl)-5,6-difluorocyclohexa-1,5-dien-1-yl]oxymethyl]cyclohexyl]-5,6-difluorocyclohexa-1,5-dien-1-yl]oxirane
• SMILES: C=CC1CCC(C2CC=C(OCC3CCC(C4CC=C(C5CO5)C(F)=C4F)CC3)C(F)=C2F)CC1
• InChI: InChI=1S/C29H36F4O2/c1-2-17-3-7-19(8-4-17)22-13-14-24(29(33)27(22)31)34-15-18-5-9-20(10-6-18)21-11-12-23(25-16-35-25)28(32)26(21)30/h2,12,14,17-22,25H,1,3-11,13,15-16H2
• InChIKey: OPRMPZLFDHOXFB-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 21.76 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-(4-ethenylcyclohexyl)-5,6-difluorocyclohexa-1,5-dien-1-yl]oxymethyl]cyclohexyl]-5,6-difluorocyclohexa-1,5-dien-1-yl]oxirane?

The IUPAC name of 2-[4-[4-[[4-(4-ethenylcyclohexyl)-5,6-difluorocyclohexa-1,5-dien-1-yl]oxymethyl]cyclohexyl]-5,6-difluorocyclohexa-1,5-dien-1-yl]oxirane (CID 88953315) is 2-[4-[4-[[4-(4-ethenylcyclohexyl)-5,6-difluorocyclohexa-1,5-dien-1-yl]oxymethyl]cyclohexyl]-5,6-difluorocyclohexa-1,5-dien-1-yl]oxirane.

What is the SMILES notation for 2-[4-[4-[[4-(4-ethenylcyclohexyl)-5,6-difluorocyclohexa-1,5-dien-1-yl]oxymethyl]cyclohexyl]-5,6-difluorocyclohexa-1,5-dien-1-yl]oxirane?

The canonical SMILES for 2-[4-[4-[[4-(4-ethenylcyclohexyl)-5,6-difluorocyclohexa-1,5-dien-1-yl]oxymethyl]cyclohexyl]-5,6-difluorocyclohexa-1,5-dien-1-yl]oxirane is C=CC1CCC(C2CC=C(OCC3CCC(C4CC=C(C5CO5)C(F)=C4F)CC3)C(F)=C2F)CC1.

What is the InChIKey of 2-[4-[4-[[4-(4-ethenylcyclohexyl)-5,6-difluorocyclohexa-1,5-dien-1-yl]oxymethyl]cyclohexyl]-5,6-difluorocyclohexa-1,5-dien-1-yl]oxirane?

The InChIKey is OPRMPZLFDHOXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F4O2/c1-2-17-3-7-19(8-4-17)22-13-14-24(29(33)27(22)31)34-15-18-5-9-20(10-6-18)21-11-12-23(25-16-35-25)28(32)26(21)30/h2,12,14,17-22,25H,1,3-11,13,15-16H2.

What are the key properties of 2-[4-[4-[[4-(4-ethenylcyclohexyl)-5,6-difluorocyclohexa-1,5-dien-1-yl]oxymethyl]cyclohexyl]-5,6-difluorocyclohexa-1,5-dien-1-yl]oxirane?

2-[4-[4-[[4-(4-ethenylcyclohexyl)-5,6-difluorocyclohexa-1,5-dien-1-yl]oxymethyl]cyclohexyl]-5,6-difluorocyclohexa-1,5-dien-1-yl]oxirane has a molecular weight of 492.60 g/mol, XLogP of 8.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[4-(4-ethenylcyclohexyl)-5,6-difluorocyclohexa-1,5-dien-1-yl]oxymethyl]cyclohexyl]-5,6-difluorocyclohexa-1,5-dien-1-yl]oxirane is sourced from PubChem (CID 88953315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).