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

C29H42F2O — CID 139865563

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

6-[(E)-but-2-enoxy]-5,7-difluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139865563) has the molecular formula C29H42F2O and a molecular weight of 444.65 g/mol. Its IUPAC name is 6-[(E)-but-2-enoxy]-5,7-difluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 6-[(E)-but-2-enoxy]-5,7-difluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139865563
• Molecular Formula: C29H42F2O
• Molecular Weight: 444.65 g/mol
• Exact Mass: 444.32
• IUPAC Name: 6-[(E)-but-2-enoxy]-5,7-difluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
• SMILES: C/C=C/COc1c(F)cc2c(c1F)CCC(C1CCC3CC(CCCCC)CCC3C1)C2
• InChI: InChI=1S/C29H42F2O/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/h4,6,19-24H,3,5,7-18H2,1-2H3/b6-4+
• InChIKey: NHEJOEUXOBJTEG-GQCTYLIASA-N
• XLogP: 8.44
• 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	444.65
LogP ≤ 5	8.44
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 6-[(E)-but-2-enoxy]-5,7-difluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 6-[(E)-but-2-enoxy]-5,7-difluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (CID 139865563) is 6-[(E)-but-2-enoxy]-5,7-difluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene.

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

The canonical SMILES for 6-[(E)-but-2-enoxy]-5,7-difluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene is C/C=C/COc1c(F)cc2c(c1F)CCC(C1CCC3CC(CCCCC)CCC3C1)C2.

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

The InChIKey is NHEJOEUXOBJTEG-GQCTYLIASA-N. The full InChI is InChI=1S/C29H42F2O/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/h4,6,19-24H,3,5,7-18H2,1-2H3/b6-4+.

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

6-[(E)-but-2-enoxy]-5,7-difluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 444.65 g/mol, XLogP of 8.44, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-but-2-enoxy]-5,7-difluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139865563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).