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

C33H49FO2 — CID 139866194

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

[3-fluoro-4-[(E)-pent-3-enyl]phenyl] 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (PubChem CID 139866194) has the molecular formula C33H49FO2 and a molecular weight of 496.75 g/mol. Its IUPAC name is [3-fluoro-4-[(E)-pent-3-enyl]phenyl] 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

Molecular Properties

• Compound Name: [3-fluoro-4-[(E)-pent-3-enyl]phenyl] 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
• PubChem CID: 139866194
• Molecular Formula: C33H49FO2
• Molecular Weight: 496.75 g/mol
• Exact Mass: 496.37
• IUPAC Name: [3-fluoro-4-[(E)-pent-3-enyl]phenyl] 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
• SMILES: C/C=C/CCc1ccc(OC(=O)C2CCCC3CC(C4CCC(CCCCC)CC4)CCC32)cc1F
• InChI: InChI=1S/C33H49FO2/c1-3-5-7-10-24-14-16-25(17-15-24)27-19-21-30-28(22-27)12-9-13-31(30)33(35)36-29-20-18-26(32(34)23-29)11-8-6-4-2/h4,6,18,20,23-25,27-28,30-31H,3,5,7-17,19,21-22H2,1-2H3/b6-4+
• InChIKey: ASDMDVRYIJVTIM-GQCTYLIASA-N
• XLogP: 9.46
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.75
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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] 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?

The IUPAC name of [3-fluoro-4-[(E)-pent-3-enyl]phenyl] 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (CID 139866194) is [3-fluoro-4-[(E)-pent-3-enyl]phenyl] 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

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

The canonical SMILES for [3-fluoro-4-[(E)-pent-3-enyl]phenyl] 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is C/C=C/CCc1ccc(OC(=O)C2CCCC3CC(C4CCC(CCCCC)CC4)CCC32)cc1F.

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

The InChIKey is ASDMDVRYIJVTIM-GQCTYLIASA-N. The full InChI is InChI=1S/C33H49FO2/c1-3-5-7-10-24-14-16-25(17-15-24)27-19-21-30-28(22-27)12-9-13-31(30)33(35)36-29-20-18-26(32(34)23-29)11-8-6-4-2/h4,6,18,20,23-25,27-28,30-31H,3,5,7-17,19,21-22H2,1-2H3/b6-4+.

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

[3-fluoro-4-[(E)-pent-3-enyl]phenyl] 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate has a molecular weight of 496.75 g/mol, XLogP of 9.46, 10 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] 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is sourced from PubChem (CID 139866194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).