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

C31H42F2O — CID 70228628

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

3-[(E)-but-2-enoxy]-1,6-difluoro-7-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene (PubChem CID 70228628) has the molecular formula C31H42F2O and a molecular weight of 468.67 g/mol. Its IUPAC name is 3-[(E)-but-2-enoxy]-1,6-difluoro-7-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene.

Molecular Properties

• Compound Name: 3-[(E)-but-2-enoxy]-1,6-difluoro-7-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
• PubChem CID: 70228628
• Molecular Formula: C31H42F2O
• Molecular Weight: 468.67 g/mol
• Exact Mass: 468.32
• IUPAC Name: 3-[(E)-but-2-enoxy]-1,6-difluoro-7-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
• SMILES: C/C=C/COc1cc(F)c2cc(C3CCC4CC(CCCCCCC)CCC4C3)c(F)cc2c1
• InChI: InChI=1S/C31H42F2O/c1-3-5-7-8-9-10-22-11-12-24-17-25(14-13-23(24)16-22)28-21-29-26(19-30(28)32)18-27(20-31(29)33)34-15-6-4-2/h4,6,18-25H,3,5,7-17H2,1-2H3/b6-4+
• InChIKey: GIDQQDDLSRIVGH-GQCTYLIASA-N
• XLogP: 9.73
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.67
LogP ≤ 5	9.73
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 3-[(E)-but-2-enoxy]-1,6-difluoro-7-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene?

The IUPAC name of 3-[(E)-but-2-enoxy]-1,6-difluoro-7-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene (CID 70228628) is 3-[(E)-but-2-enoxy]-1,6-difluoro-7-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene.

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

The canonical SMILES for 3-[(E)-but-2-enoxy]-1,6-difluoro-7-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene is C/C=C/COc1cc(F)c2cc(C3CCC4CC(CCCCCCC)CCC4C3)c(F)cc2c1.

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

The InChIKey is GIDQQDDLSRIVGH-GQCTYLIASA-N. The full InChI is InChI=1S/C31H42F2O/c1-3-5-7-8-9-10-22-11-12-24-17-25(14-13-23(24)16-22)28-21-29-26(19-30(28)32)18-27(20-31(29)33)34-15-6-4-2/h4,6,18-25H,3,5,7-17H2,1-2H3/b6-4+.

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

3-[(E)-but-2-enoxy]-1,6-difluoro-7-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene has a molecular weight of 468.67 g/mol, XLogP of 9.73, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-but-2-enoxy]-1,6-difluoro-7-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene is sourced from PubChem (CID 70228628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).