2-ethyl-8-fluoro-6-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene

C29H45F — CID 139866030

About 2-ethyl-8-fluoro-6-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene

2-ethyl-8-fluoro-6-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139866030) has the molecular formula C29H45F and a molecular weight of 412.68 g/mol. Its IUPAC name is 2-ethyl-8-fluoro-6-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 2-ethyl-8-fluoro-6-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139866030
• Molecular Formula: C29H45F
• Molecular Weight: 412.68 g/mol
• Exact Mass: 412.35
• IUPAC Name: 2-ethyl-8-fluoro-6-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCCCCCC1CCC2CC(c3cc(F)c4c(c3)CCC(CC)C4)CCC2C1
• InChI: InChI=1S/C29H45F/c1-3-5-6-7-8-9-22-11-12-24-18-25(15-14-23(24)16-22)27-19-26-13-10-21(4-2)17-28(26)29(30)20-27/h19-25H,3-18H2,1-2H3
• InChIKey: OKXNUJLDIAXTGC-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.68
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-8-fluoro-6-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 2-ethyl-8-fluoro-6-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (CID 139866030) is 2-ethyl-8-fluoro-6-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene.

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

The canonical SMILES for 2-ethyl-8-fluoro-6-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene is CCCCCCCC1CCC2CC(c3cc(F)c4c(c3)CCC(CC)C4)CCC2C1.

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

The InChIKey is OKXNUJLDIAXTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45F/c1-3-5-6-7-8-9-22-11-12-24-18-25(15-14-23(24)16-22)27-19-26-13-10-21(4-2)17-28(26)29(30)20-27/h19-25H,3-18H2,1-2H3.

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

2-ethyl-8-fluoro-6-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 412.68 g/mol, XLogP of 9.00, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-8-fluoro-6-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139866030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).