2-but-3-enyl-6-[4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C31H39F — CID 139867864

About 2-but-3-enyl-6-[4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-but-3-enyl-6-[4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139867864) has the molecular formula C31H39F and a molecular weight of 430.65 g/mol. Its IUPAC name is 2-but-3-enyl-6-[4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-but-3-enyl-6-[4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139867864
• Molecular Formula: C31H39F
• Molecular Weight: 430.65 g/mol
• Exact Mass: 430.30
• IUPAC Name: 2-but-3-enyl-6-[4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C=CCCC1CCC2CC(c3ccc(-c4ccc(CC/C=C/C)cc4F)cc3)CCC2C1
• InChI: InChI=1S/C31H39F/c1-3-5-7-9-24-11-19-30(31(32)21-24)26-15-13-25(14-16-26)28-18-17-27-20-23(8-6-4-2)10-12-29(27)22-28/h3-5,11,13-16,19,21,23,27-29H,2,6-10,12,17-18,20,22H2,1H3/b5-3+
• InChIKey: NZXRABRMOKAWAI-HWKANZROSA-N
• XLogP: 9.27
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.65
LogP ≤ 5	9.27
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 2-but-3-enyl-6-[4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-but-3-enyl-6-[4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139867864) is 2-but-3-enyl-6-[4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for 2-but-3-enyl-6-[4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-but-3-enyl-6-[4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCCC1CCC2CC(c3ccc(-c4ccc(CC/C=C/C)cc4F)cc3)CCC2C1.

What is the InChIKey of 2-but-3-enyl-6-[4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is NZXRABRMOKAWAI-HWKANZROSA-N. The full InChI is InChI=1S/C31H39F/c1-3-5-7-9-24-11-19-30(31(32)21-24)26-15-13-25(14-16-26)28-18-17-27-20-23(8-6-4-2)10-12-29(27)22-28/h3-5,11,13-16,19,21,23,27-29H,2,6-10,12,17-18,20,22H2,1H3/b5-3+.

What are the key properties of 2-but-3-enyl-6-[4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

2-but-3-enyl-6-[4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 430.65 g/mol, XLogP of 9.27, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-but-3-enyl-6-[4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139867864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).