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

C33H48F2O2 — CID 139867433

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

[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate (PubChem CID 139867433) has the molecular formula C33H48F2O2 and a molecular weight of 514.74 g/mol. Its IUPAC name is [2,3-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [2,3-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
• PubChem CID: 139867433
• Molecular Formula: C33H48F2O2
• Molecular Weight: 514.74 g/mol
• Exact Mass: 514.36
• IUPAC Name: [2,3-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-(6-pentyl-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(CCCCC)CCC4C3)CC2)c(F)c1F
• InChI: InChI=1S/C33H48F2O2/c1-3-5-7-9-23-11-12-29-22-28(18-17-27(29)21-23)24-13-15-26(16-14-24)33(36)37-30-20-19-25(10-8-6-4-2)31(34)32(30)35/h4,6,19-20,23-24,26-29H,3,5,7-18,21-22H2,1-2H3/b6-4+
• InChIKey: GUEKZNUHXLREJG-GQCTYLIASA-N
• XLogP: 9.60
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.74
LogP ≤ 5	9.60
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 [2,3-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?

The IUPAC name of [2,3-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate (CID 139867433) is [2,3-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate.

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

The canonical SMILES for [2,3-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-(6-pentyl-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(CCCCC)CCC4C3)CC2)c(F)c1F.

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

The InChIKey is GUEKZNUHXLREJG-GQCTYLIASA-N. The full InChI is InChI=1S/C33H48F2O2/c1-3-5-7-9-23-11-12-29-22-28(18-17-27(29)21-23)24-13-15-26(16-14-24)33(36)37-30-20-19-25(10-8-6-4-2)31(34)32(30)35/h4,6,19-20,23-24,26-29H,3,5,7-18,21-22H2,1-2H3/b6-4+.

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

[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate has a molecular weight of 514.74 g/mol, XLogP of 9.60, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [2,3-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 139867433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).