7-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-fluoro-3-[(E)-pent-3-enyl]naphthalene

C27H35F — CID 22383400

About 7-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-fluoro-3-[(E)-pent-3-enyl]naphthalene

7-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-fluoro-3-[(E)-pent-3-enyl]naphthalene (PubChem CID 22383400) has the molecular formula C27H35F and a molecular weight of 378.58 g/mol. Its IUPAC name is 7-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-fluoro-3-[(E)-pent-3-enyl]naphthalene.

Molecular Properties

• Compound Name: 7-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-fluoro-3-[(E)-pent-3-enyl]naphthalene
• PubChem CID: 22383400
• Molecular Formula: C27H35F
• Molecular Weight: 378.58 g/mol
• Exact Mass: 378.27
• IUPAC Name: 7-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-fluoro-3-[(E)-pent-3-enyl]naphthalene
• SMILES: C/C=C/CCc1cc(F)c2cc(C3CCC4CC(CC)CCC4C3)ccc2c1
• InChI: InChI=1S/C27H35F/c1-3-5-6-7-20-15-25-13-12-24(18-26(25)27(28)16-20)23-11-10-21-14-19(4-2)8-9-22(21)17-23/h3,5,12-13,15-16,18-19,21-23H,4,6-11,14,17H2,1-2H3/b5-3+
• InChIKey: ZVBWPBLGPTWODP-HWKANZROSA-N
• XLogP: 8.20
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.58
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-fluoro-3-[(E)-pent-3-enyl]naphthalene?

The IUPAC name of 7-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-fluoro-3-[(E)-pent-3-enyl]naphthalene (CID 22383400) is 7-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-fluoro-3-[(E)-pent-3-enyl]naphthalene.

What is the SMILES notation for 7-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-fluoro-3-[(E)-pent-3-enyl]naphthalene?

The canonical SMILES for 7-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-fluoro-3-[(E)-pent-3-enyl]naphthalene is C/C=C/CCc1cc(F)c2cc(C3CCC4CC(CC)CCC4C3)ccc2c1.

What is the InChIKey of 7-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-fluoro-3-[(E)-pent-3-enyl]naphthalene?

The InChIKey is ZVBWPBLGPTWODP-HWKANZROSA-N. The full InChI is InChI=1S/C27H35F/c1-3-5-6-7-20-15-25-13-12-24(18-26(25)27(28)16-20)23-11-10-21-14-19(4-2)8-9-22(21)17-23/h3,5,12-13,15-16,18-19,21-23H,4,6-11,14,17H2,1-2H3/b5-3+.

What are the key properties of 7-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-fluoro-3-[(E)-pent-3-enyl]naphthalene?

7-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-fluoro-3-[(E)-pent-3-enyl]naphthalene has a molecular weight of 378.58 g/mol, XLogP of 8.20, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-fluoro-3-[(E)-pent-3-enyl]naphthalene is sourced from PubChem (CID 22383400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).