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

C31H44F2O2 — CID 139869693

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

[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (PubChem CID 139869693) has the molecular formula C31H44F2O2 and a molecular weight of 486.69 g/mol. Its IUPAC name is [3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

Molecular Properties

• Compound Name: [3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
• PubChem CID: 139869693
• Molecular Formula: C31H44F2O2
• Molecular Weight: 486.69 g/mol
• Exact Mass: 486.33
• IUPAC Name: [3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
• SMILES: C/C=C/CCc1c(F)cc(OC(=O)C2CCCC3CC(C4CCC(CCC)CC4)CCC32)cc1F
• InChI: InChI=1S/C31H44F2O2/c1-3-5-6-10-28-29(32)19-25(20-30(28)33)35-31(34)27-11-7-9-24-18-23(16-17-26(24)27)22-14-12-21(8-4-2)13-15-22/h3,5,19-24,26-27H,4,6-18H2,1-2H3/b5-3+
• InChIKey: UAXUZLKFVPZQEQ-HWKANZROSA-N
• XLogP: 8.82
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.69
LogP ≤ 5	8.82
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 [3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?

The IUPAC name of [3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (CID 139869693) is [3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

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

The canonical SMILES for [3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is C/C=C/CCc1c(F)cc(OC(=O)C2CCCC3CC(C4CCC(CCC)CC4)CCC32)cc1F.

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

The InChIKey is UAXUZLKFVPZQEQ-HWKANZROSA-N. The full InChI is InChI=1S/C31H44F2O2/c1-3-5-6-10-28-29(32)19-25(20-30(28)33)35-31(34)27-11-7-9-24-18-23(16-17-26(24)27)22-14-12-21(8-4-2)13-15-22/h3,5,19-24,26-27H,4,6-18H2,1-2H3/b5-3+.

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

[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate has a molecular weight of 486.69 g/mol, XLogP of 8.82, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is sourced from PubChem (CID 139869693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).