2-[4-[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C30H44F2 — CID 139867301

About 2-[4-[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[4-[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139867301) has the molecular formula C30H44F2 and a molecular weight of 442.68 g/mol. Its IUPAC name is 2-[4-[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139867301
• Molecular Formula: C30H44F2
• Molecular Weight: 442.68 g/mol
• Exact Mass: 442.34
• IUPAC Name: 2-[4-[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C/C=C/CCc1c(F)cc(C2CCC(C3CCC4CC(CCC)CCC4C3)CC2)cc1F
• InChI: InChI=1S/C30H44F2/c1-3-5-6-8-28-29(31)19-27(20-30(28)32)23-13-11-22(12-14-23)25-16-15-24-17-21(7-4-2)9-10-26(24)18-25/h3,5,19-26H,4,6-18H2,1-2H3/b5-3+
• InChIKey: YAMWXXOSIYOISM-HWKANZROSA-N
• XLogP: 9.38
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.68
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[4-[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139867301) is 2-[4-[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for 2-[4-[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-[4-[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C/C=C/CCc1c(F)cc(C2CCC(C3CCC4CC(CCC)CCC4C3)CC2)cc1F.

What is the InChIKey of 2-[4-[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is YAMWXXOSIYOISM-HWKANZROSA-N. The full InChI is InChI=1S/C30H44F2/c1-3-5-6-8-28-29(31)19-27(20-30(28)32)23-13-11-22(12-14-23)25-16-15-24-17-21(7-4-2)9-10-26(24)18-25/h3,5,19-26H,4,6-18H2,1-2H3/b5-3+.

What are the key properties of 2-[4-[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

2-[4-[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 442.68 g/mol, XLogP of 9.38, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139867301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).