7-but-3-enyl-1-fluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene

C31H43F — CID 22384302

About 7-but-3-enyl-1-fluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene

7-but-3-enyl-1-fluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene (PubChem CID 22384302) has the molecular formula C31H43F and a molecular weight of 434.68 g/mol. Its IUPAC name is 7-but-3-enyl-1-fluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene.

Molecular Properties

• Compound Name: 7-but-3-enyl-1-fluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
• PubChem CID: 22384302
• Molecular Formula: C31H43F
• Molecular Weight: 434.68 g/mol
• Exact Mass: 434.33
• IUPAC Name: 7-but-3-enyl-1-fluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
• SMILES: C=CCCc1ccc2cc(C3CCC4CC(CCCCCCC)CCC4C3)cc(F)c2c1
• InChI: InChI=1S/C31H43F/c1-3-5-7-8-9-11-23-12-14-26-20-27(17-16-25(26)18-23)29-21-28-15-13-24(10-6-4-2)19-30(28)31(32)22-29/h4,13,15,19,21-23,25-27H,2-3,5-12,14,16-18,20H2,1H3
• InChIKey: XHVZLHUXEXWOMU-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 0.00 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.68
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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 7-but-3-enyl-1-fluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene?

The IUPAC name of 7-but-3-enyl-1-fluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene (CID 22384302) is 7-but-3-enyl-1-fluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene.

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

The canonical SMILES for 7-but-3-enyl-1-fluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene is C=CCCc1ccc2cc(C3CCC4CC(CCCCCCC)CCC4C3)cc(F)c2c1.

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

The InChIKey is XHVZLHUXEXWOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43F/c1-3-5-7-8-9-11-23-12-14-26-20-27(17-16-25(26)18-23)29-21-28-15-13-24(10-6-4-2)19-30(28)31(32)22-29/h4,13,15,19,21-23,25-27H,2-3,5-12,14,16-18,20H2,1H3.

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

7-but-3-enyl-1-fluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene has a molecular weight of 434.68 g/mol, XLogP of 9.76, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-3-enyl-1-fluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene is sourced from PubChem (CID 22384302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).