2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C30H44F2O — CID 139868112

About 2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139868112) has the molecular formula C30H44F2O and a molecular weight of 458.68 g/mol. Its IUPAC name is 2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139868112
• Molecular Formula: C30H44F2O
• Molecular Weight: 458.68 g/mol
• Exact Mass: 458.34
• IUPAC Name: 2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C/C=C/COc1c(F)cc(C2CCC(C3CCC4CC(CCCC)CCC4C3)CC2)cc1F
• InChI: InChI=1S/C30H44F2O/c1-3-5-7-21-8-9-26-18-25(15-14-24(26)17-21)22-10-12-23(13-11-22)27-19-28(31)30(29(32)20-27)33-16-6-4-2/h4,6,19-26H,3,5,7-18H2,1-2H3/b6-4+
• InChIKey: CEYGFBQOTJQOLN-GQCTYLIASA-N
• XLogP: 9.22
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.68
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139868112) is 2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for 2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C/C=C/COc1c(F)cc(C2CCC(C3CCC4CC(CCCC)CCC4C3)CC2)cc1F.

What is the InChIKey of 2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is CEYGFBQOTJQOLN-GQCTYLIASA-N. The full InChI is InChI=1S/C30H44F2O/c1-3-5-7-21-8-9-26-18-25(15-14-24(26)17-21)22-10-12-23(13-11-22)27-19-28(31)30(29(32)20-27)33-16-6-4-2/h4,6,19-26H,3,5,7-18H2,1-2H3/b6-4+.

What are the key properties of 2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 458.68 g/mol, XLogP of 9.22, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139868112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).