5-fluoro-2-hexyl-6-(6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene

C29H43FO — CID 139866016

About 5-fluoro-2-hexyl-6-(6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene

5-fluoro-2-hexyl-6-(6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139866016) has the molecular formula C29H43FO and a molecular weight of 426.66 g/mol. Its IUPAC name is 5-fluoro-2-hexyl-6-(6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 5-fluoro-2-hexyl-6-(6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139866016
• Molecular Formula: C29H43FO
• Molecular Weight: 426.66 g/mol
• Exact Mass: 426.33
• IUPAC Name: 5-fluoro-2-hexyl-6-(6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
• SMILES: C=CCOC1CCC2CC(c3ccc4c(c3F)CCC(CCCCCC)C4)CCC2C1
• InChI: InChI=1S/C29H43FO/c1-3-5-6-7-8-21-9-15-27-24(18-21)13-16-28(29(27)30)25-11-10-23-20-26(31-17-4-2)14-12-22(23)19-25/h4,13,16,21-23,25-26H,2-3,5-12,14-15,17-20H2,1H3
• InChIKey: SBTAJMXOYHFISX-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.66
LogP ≤ 5	8.16
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 5-fluoro-2-hexyl-6-(6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 5-fluoro-2-hexyl-6-(6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (CID 139866016) is 5-fluoro-2-hexyl-6-(6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 5-fluoro-2-hexyl-6-(6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 5-fluoro-2-hexyl-6-(6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene is C=CCOC1CCC2CC(c3ccc4c(c3F)CCC(CCCCCC)C4)CCC2C1.

What is the InChIKey of 5-fluoro-2-hexyl-6-(6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?

The InChIKey is SBTAJMXOYHFISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43FO/c1-3-5-6-7-8-21-9-15-27-24(18-21)13-16-28(29(27)30)25-11-10-23-20-26(31-17-4-2)14-12-22(23)19-25/h4,13,16,21-23,25-26H,2-3,5-12,14-15,17-20H2,1H3.

What are the key properties of 5-fluoro-2-hexyl-6-(6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?

5-fluoro-2-hexyl-6-(6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 426.66 g/mol, XLogP of 8.16, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-hexyl-6-(6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139866016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).