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

C33H47FO2 — CID 139866236

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

[3-fluoro-4-[(E)-pent-3-enyl]phenyl] 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate (PubChem CID 139866236) has the molecular formula C33H47FO2 and a molecular weight of 494.74 g/mol. Its IUPAC name is [3-fluoro-4-[(E)-pent-3-enyl]phenyl] 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [3-fluoro-4-[(E)-pent-3-enyl]phenyl] 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
• PubChem CID: 139866236
• Molecular Formula: C33H47FO2
• Molecular Weight: 494.74 g/mol
• Exact Mass: 494.36
• IUPAC Name: [3-fluoro-4-[(E)-pent-3-enyl]phenyl] 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
• SMILES: C/C=C/CCc1ccc(OC(=O)C2CCC(C3CCC4CC(CC/C=C/C)CCC4C3)CC2)cc1F
• InChI: InChI=1S/C33H47FO2/c1-3-5-7-9-24-11-12-30-22-29(18-17-28(30)21-24)25-13-15-27(16-14-25)33(35)36-31-20-19-26(32(34)23-31)10-8-6-4-2/h3-6,19-20,23-25,27-30H,7-18,21-22H2,1-2H3/b5-3+,6-4+
• InChIKey: MUFIAPKYUIDZKQ-GGWOSOGESA-N
• XLogP: 9.24
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.74
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-fluoro-4-[(E)-pent-3-enyl]phenyl] 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate (CID 139866236) is [3-fluoro-4-[(E)-pent-3-enyl]phenyl] 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate.

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

The canonical SMILES for [3-fluoro-4-[(E)-pent-3-enyl]phenyl] 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate is C/C=C/CCc1ccc(OC(=O)C2CCC(C3CCC4CC(CC/C=C/C)CCC4C3)CC2)cc1F.

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

The InChIKey is MUFIAPKYUIDZKQ-GGWOSOGESA-N. The full InChI is InChI=1S/C33H47FO2/c1-3-5-7-9-24-11-12-30-22-29(18-17-28(30)21-24)25-13-15-27(16-14-25)33(35)36-31-20-19-26(32(34)23-31)10-8-6-4-2/h3-6,19-20,23-25,27-30H,7-18,21-22H2,1-2H3/b5-3+,6-4+.

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

[3-fluoro-4-[(E)-pent-3-enyl]phenyl] 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate has a molecular weight of 494.74 g/mol, XLogP of 9.24, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-4-[(E)-pent-3-enyl]phenyl] 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 139866236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).