2-butyl-6-[4-(3,5-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C29H42F2O — CID 139870368

About 2-butyl-6-[4-(3,5-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-butyl-6-[4-(3,5-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139870368) has the molecular formula C29H42F2O and a molecular weight of 444.65 g/mol. Its IUPAC name is 2-butyl-6-[4-(3,5-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-butyl-6-[4-(3,5-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139870368
• Molecular Formula: C29H42F2O
• Molecular Weight: 444.65 g/mol
• Exact Mass: 444.32
• IUPAC Name: 2-butyl-6-[4-(3,5-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C=CCOc1c(F)cc(C2CCC(C3CCC4CC(CCCC)CCC4C3)CC2)cc1F
• InChI: InChI=1S/C29H42F2O/c1-3-5-6-20-7-8-25-17-24(14-13-23(25)16-20)21-9-11-22(12-10-21)26-18-27(30)29(28(31)19-26)32-15-4-2/h4,18-25H,2-3,5-17H2,1H3
• InChIKey: DUUMMBNVUIRQJV-UHFFFAOYSA-N
• XLogP: 8.83
• 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	8.83
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-butyl-6-[4-(3,5-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-butyl-6-[4-(3,5-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139870368) is 2-butyl-6-[4-(3,5-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for 2-butyl-6-[4-(3,5-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-butyl-6-[4-(3,5-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCOc1c(F)cc(C2CCC(C3CCC4CC(CCCC)CCC4C3)CC2)cc1F.

What is the InChIKey of 2-butyl-6-[4-(3,5-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is DUUMMBNVUIRQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42F2O/c1-3-5-6-20-7-8-25-17-24(14-13-23(25)16-20)21-9-11-22(12-10-21)26-18-27(30)29(28(31)19-26)32-15-4-2/h4,18-25H,2-3,5-17H2,1H3.

What are the key properties of 2-butyl-6-[4-(3,5-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

2-butyl-6-[4-(3,5-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 444.65 g/mol, XLogP of 8.83, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-6-[4-(3,5-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139870368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).