3-[[4-[(2Z,4Z)-4-(4-ethylcyclohexyl)-2,3-difluorohepta-2,4,6-trienyl]cyclohexyl]methoxy]-1-fluoro-6-methoxycyclohexene

C29H43F3O2 — CID 88953622

About 3-[[4-[(2Z,4Z)-4-(4-ethylcyclohexyl)-2,3-difluorohepta-2,4,6-trienyl]cyclohexyl]methoxy]-1-fluoro-6-methoxycyclohexene

3-[[4-[(2Z,4Z)-4-(4-ethylcyclohexyl)-2,3-difluorohepta-2,4,6-trienyl]cyclohexyl]methoxy]-1-fluoro-6-methoxycyclohexene (PubChem CID 88953622) has the molecular formula C29H43F3O2 and a molecular weight of 480.66 g/mol. Its IUPAC name is 3-[[4-[(2Z,4Z)-4-(4-ethylcyclohexyl)-2,3-difluorohepta-2,4,6-trienyl]cyclohexyl]methoxy]-1-fluoro-6-methoxycyclohexene.

Molecular Properties

• Compound Name: 3-[[4-[(2Z,4Z)-4-(4-ethylcyclohexyl)-2,3-difluorohepta-2,4,6-trienyl]cyclohexyl]methoxy]-1-fluoro-6-methoxycyclohexene
• PubChem CID: 88953622
• Molecular Formula: C29H43F3O2
• Molecular Weight: 480.66 g/mol
• Exact Mass: 480.32
• IUPAC Name: 3-[[4-[(2Z,4Z)-4-(4-ethylcyclohexyl)-2,3-difluorohepta-2,4,6-trienyl]cyclohexyl]methoxy]-1-fluoro-6-methoxycyclohexene
• SMILES: C=C/C=C(C(\F)=C(\F)CC1CCC(COC2C=C(F)C(OC)CC2)CC1)/C1CCC(CC)CC1
• InChI: InChI=1S/C29H43F3O2/c1-4-6-25(23-13-11-20(5-2)12-14-23)29(32)27(31)17-21-7-9-22(10-8-21)19-34-24-15-16-28(33-3)26(30)18-24/h4,6,18,20-24,28H,1,5,7-17,19H2,2-3H3/b25-6-,29-27-
• InChIKey: BSPSQGOMWQGAHR-VFIJHXQBSA-N
• XLogP: 8.71
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.66
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2Z,4Z)-4-(4-ethylcyclohexyl)-2,3-difluorohepta-2,4,6-trienyl]cyclohexyl]methoxy]-1-fluoro-6-methoxycyclohexene?

The IUPAC name of 3-[[4-[(2Z,4Z)-4-(4-ethylcyclohexyl)-2,3-difluorohepta-2,4,6-trienyl]cyclohexyl]methoxy]-1-fluoro-6-methoxycyclohexene (CID 88953622) is 3-[[4-[(2Z,4Z)-4-(4-ethylcyclohexyl)-2,3-difluorohepta-2,4,6-trienyl]cyclohexyl]methoxy]-1-fluoro-6-methoxycyclohexene.

What is the SMILES notation for 3-[[4-[(2Z,4Z)-4-(4-ethylcyclohexyl)-2,3-difluorohepta-2,4,6-trienyl]cyclohexyl]methoxy]-1-fluoro-6-methoxycyclohexene?

The canonical SMILES for 3-[[4-[(2Z,4Z)-4-(4-ethylcyclohexyl)-2,3-difluorohepta-2,4,6-trienyl]cyclohexyl]methoxy]-1-fluoro-6-methoxycyclohexene is C=C/C=C(C(\F)=C(\F)CC1CCC(COC2C=C(F)C(OC)CC2)CC1)/C1CCC(CC)CC1.

What is the InChIKey of 3-[[4-[(2Z,4Z)-4-(4-ethylcyclohexyl)-2,3-difluorohepta-2,4,6-trienyl]cyclohexyl]methoxy]-1-fluoro-6-methoxycyclohexene?

The InChIKey is BSPSQGOMWQGAHR-VFIJHXQBSA-N. The full InChI is InChI=1S/C29H43F3O2/c1-4-6-25(23-13-11-20(5-2)12-14-23)29(32)27(31)17-21-7-9-22(10-8-21)19-34-24-15-16-28(33-3)26(30)18-24/h4,6,18,20-24,28H,1,5,7-17,19H2,2-3H3/b25-6-,29-27-.

What are the key properties of 3-[[4-[(2Z,4Z)-4-(4-ethylcyclohexyl)-2,3-difluorohepta-2,4,6-trienyl]cyclohexyl]methoxy]-1-fluoro-6-methoxycyclohexene?

3-[[4-[(2Z,4Z)-4-(4-ethylcyclohexyl)-2,3-difluorohepta-2,4,6-trienyl]cyclohexyl]methoxy]-1-fluoro-6-methoxycyclohexene has a molecular weight of 480.66 g/mol, XLogP of 8.71, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(2Z,4Z)-4-(4-ethylcyclohexyl)-2,3-difluorohepta-2,4,6-trienyl]cyclohexyl]methoxy]-1-fluoro-6-methoxycyclohexene is sourced from PubChem (CID 88953622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).