1-[4-[4-[(Z)-but-2-enyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-octoxybenzene

C30H46F2O — CID 134358437

About 1-[4-[4-[(Z)-but-2-enyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-octoxybenzene

1-[4-[4-[(Z)-but-2-enyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-octoxybenzene (PubChem CID 134358437) has the molecular formula C30H46F2O and a molecular weight of 460.69 g/mol. Its IUPAC name is 1-[4-[4-[(Z)-but-2-enyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-octoxybenzene.

Molecular Properties

• Compound Name: 1-[4-[4-[(Z)-but-2-enyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-octoxybenzene
• PubChem CID: 134358437
• Molecular Formula: C30H46F2O
• Molecular Weight: 460.69 g/mol
• Exact Mass: 460.35
• IUPAC Name: 1-[4-[4-[(Z)-but-2-enyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-octoxybenzene
• SMILES: C/C=C\CC1CCC(C2CCC(c3ccc(OCCCCCCCC)c(F)c3F)CC2)CC1
• InChI: InChI=1S/C30H46F2O/c1-3-5-7-8-9-10-22-33-28-21-20-27(29(31)30(28)32)26-18-16-25(17-19-26)24-14-12-23(13-15-24)11-6-4-2/h4,6,20-21,23-26H,3,5,7-19,22H2,1-2H3/b6-4-
• InChIKey: WBVPXFAIUUVUCW-XQRVVYSFSA-N
• XLogP: 9.75
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.69
LogP ≤ 5	9.75
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(Z)-but-2-enyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-octoxybenzene?

The IUPAC name of 1-[4-[4-[(Z)-but-2-enyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-octoxybenzene (CID 134358437) is 1-[4-[4-[(Z)-but-2-enyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-octoxybenzene.

What is the SMILES notation for 1-[4-[4-[(Z)-but-2-enyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-octoxybenzene?

The canonical SMILES for 1-[4-[4-[(Z)-but-2-enyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-octoxybenzene is C/C=C\CC1CCC(C2CCC(c3ccc(OCCCCCCCC)c(F)c3F)CC2)CC1.

What is the InChIKey of 1-[4-[4-[(Z)-but-2-enyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-octoxybenzene?

The InChIKey is WBVPXFAIUUVUCW-XQRVVYSFSA-N. The full InChI is InChI=1S/C30H46F2O/c1-3-5-7-8-9-10-22-33-28-21-20-27(29(31)30(28)32)26-18-16-25(17-19-26)24-14-12-23(13-15-24)11-6-4-2/h4,6,20-21,23-26H,3,5,7-19,22H2,1-2H3/b6-4-.

What are the key properties of 1-[4-[4-[(Z)-but-2-enyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-octoxybenzene?

1-[4-[4-[(Z)-but-2-enyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-octoxybenzene has a molecular weight of 460.69 g/mol, XLogP of 9.75, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(Z)-but-2-enyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-octoxybenzene is sourced from PubChem (CID 134358437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).