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

C32H48O2 — CID 139870113

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

[4-[(E)-pent-3-enyl]phenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate (PubChem CID 139870113) has the molecular formula C32H48O2 and a molecular weight of 464.73 g/mol. Its IUPAC name is [4-[(E)-pent-3-enyl]phenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [4-[(E)-pent-3-enyl]phenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
• PubChem CID: 139870113
• Molecular Formula: C32H48O2
• Molecular Weight: 464.73 g/mol
• Exact Mass: 464.37
• IUPAC Name: [4-[(E)-pent-3-enyl]phenyl] 4-(6-butyl-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(CCCC)CCC4C3)CC2)cc1
• InChI: InChI=1S/C32H48O2/c1-3-5-7-9-24-11-20-31(21-12-24)34-32(33)27-16-14-26(15-17-27)29-19-18-28-22-25(8-6-4-2)10-13-30(28)23-29/h3,5,11-12,20-21,25-30H,4,6-10,13-19,22-23H2,1-2H3/b5-3+
• InChIKey: TWFIJZNOWZONJI-HWKANZROSA-N
• XLogP: 8.93
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.73
LogP ≤ 5	8.93
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 [4-[(E)-pent-3-enyl]phenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?

The IUPAC name of [4-[(E)-pent-3-enyl]phenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate (CID 139870113) is [4-[(E)-pent-3-enyl]phenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate.

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

The canonical SMILES for [4-[(E)-pent-3-enyl]phenyl] 4-(6-butyl-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(CCCC)CCC4C3)CC2)cc1.

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

The InChIKey is TWFIJZNOWZONJI-HWKANZROSA-N. The full InChI is InChI=1S/C32H48O2/c1-3-5-7-9-24-11-20-31(21-12-24)34-32(33)27-16-14-26(15-17-27)29-19-18-28-22-25(8-6-4-2)10-13-30(28)23-29/h3,5,11-12,20-21,25-30H,4,6-10,13-19,22-23H2,1-2H3/b5-3+.

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

[4-[(E)-pent-3-enyl]phenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate has a molecular weight of 464.73 g/mol, XLogP of 8.93, 9 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] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 139870113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).