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

C35H54O2 — CID 139866923

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

[4-[(E)-pent-3-enyl]phenyl] 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (PubChem CID 139866923) has the molecular formula C35H54O2 and a molecular weight of 506.82 g/mol. Its IUPAC name is [4-[(E)-pent-3-enyl]phenyl] 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

Molecular Properties

• Compound Name: [4-[(E)-pent-3-enyl]phenyl] 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
• PubChem CID: 139866923
• Molecular Formula: C35H54O2
• Molecular Weight: 506.82 g/mol
• Exact Mass: 506.41
• IUPAC Name: [4-[(E)-pent-3-enyl]phenyl] 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
• SMILES: C/C=C/CCc1ccc(OC(=O)C2CCCC3CC(C4CCC(CCCCCCC)CC4)CCC32)cc1
• InChI: InChI=1S/C35H54O2/c1-3-5-7-8-10-13-27-16-20-29(21-17-27)30-22-25-33-31(26-30)14-11-15-34(33)35(36)37-32-23-18-28(19-24-32)12-9-6-4-2/h4,6,18-19,23-24,27,29-31,33-34H,3,5,7-17,20-22,25-26H2,1-2H3/b6-4+
• InChIKey: RZXWWTQTSYQZFF-GQCTYLIASA-N
• XLogP: 10.10
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.82
LogP ≤ 5	10.10
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 [4-[(E)-pent-3-enyl]phenyl] 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?

The IUPAC name of [4-[(E)-pent-3-enyl]phenyl] 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (CID 139866923) is [4-[(E)-pent-3-enyl]phenyl] 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

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

The canonical SMILES for [4-[(E)-pent-3-enyl]phenyl] 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is C/C=C/CCc1ccc(OC(=O)C2CCCC3CC(C4CCC(CCCCCCC)CC4)CCC32)cc1.

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

The InChIKey is RZXWWTQTSYQZFF-GQCTYLIASA-N. The full InChI is InChI=1S/C35H54O2/c1-3-5-7-8-10-13-27-16-20-29(21-17-27)30-22-25-33-31(26-30)14-11-15-34(33)35(36)37-32-23-18-28(19-24-32)12-9-6-4-2/h4,6,18-19,23-24,27,29-31,33-34H,3,5,7-17,20-22,25-26H2,1-2H3/b6-4+.

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

[4-[(E)-pent-3-enyl]phenyl] 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate has a molecular weight of 506.82 g/mol, XLogP of 10.10, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-pent-3-enyl]phenyl] 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is sourced from PubChem (CID 139866923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).