2-[(E)-but-2-enoxy]-1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene

C29H38F2O — CID 22384108

About 2-[(E)-but-2-enoxy]-1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene

2-[(E)-but-2-enoxy]-1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene (PubChem CID 22384108) has the molecular formula C29H38F2O and a molecular weight of 440.62 g/mol. Its IUPAC name is 2-[(E)-but-2-enoxy]-1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene.

Molecular Properties

• Compound Name: 2-[(E)-but-2-enoxy]-1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
• PubChem CID: 22384108
• Molecular Formula: C29H38F2O
• Molecular Weight: 440.62 g/mol
• Exact Mass: 440.29
• IUPAC Name: 2-[(E)-but-2-enoxy]-1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
• SMILES: C/C=C/COc1c(F)cc2cc(C3CCC4CC(CCCCC)CCC4C3)ccc2c1F
• InChI: InChI=1S/C29H38F2O/c1-3-5-7-8-20-9-10-22-17-23(12-11-21(22)16-20)24-13-14-26-25(18-24)19-27(30)29(28(26)31)32-15-6-4-2/h4,6,13-14,18-23H,3,5,7-12,15-17H2,1-2H3/b6-4+
• InChIKey: ZIASSGLNKOYKPN-GQCTYLIASA-N
• XLogP: 8.95
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.62
LogP ≤ 5	8.95
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 2-[(E)-but-2-enoxy]-1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene?

The IUPAC name of 2-[(E)-but-2-enoxy]-1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene (CID 22384108) is 2-[(E)-but-2-enoxy]-1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene.

What is the SMILES notation for 2-[(E)-but-2-enoxy]-1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene?

The canonical SMILES for 2-[(E)-but-2-enoxy]-1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene is C/C=C/COc1c(F)cc2cc(C3CCC4CC(CCCCC)CCC4C3)ccc2c1F.

What is the InChIKey of 2-[(E)-but-2-enoxy]-1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene?

The InChIKey is ZIASSGLNKOYKPN-GQCTYLIASA-N. The full InChI is InChI=1S/C29H38F2O/c1-3-5-7-8-20-9-10-22-17-23(12-11-21(22)16-20)24-13-14-26-25(18-24)19-27(30)29(28(26)31)32-15-6-4-2/h4,6,13-14,18-23H,3,5,7-12,15-17H2,1-2H3/b6-4+.

What are the key properties of 2-[(E)-but-2-enoxy]-1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene?

2-[(E)-but-2-enoxy]-1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene has a molecular weight of 440.62 g/mol, XLogP of 8.95, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-but-2-enoxy]-1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene is sourced from PubChem (CID 22384108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).