(4-cyanophenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

C29H41NO2 — CID 139870256

About (4-cyanophenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

(4-cyanophenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (PubChem CID 139870256) has the molecular formula C29H41NO2 and a molecular weight of 435.65 g/mol. Its IUPAC name is (4-cyanophenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

Molecular Properties

• Compound Name: (4-cyanophenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
• PubChem CID: 139870256
• Molecular Formula: C29H41NO2
• Molecular Weight: 435.65 g/mol
• Exact Mass: 435.31
• IUPAC Name: (4-cyanophenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
• SMILES: CCCCCC1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(C#N)cc3)C2)CC1
• InChI: InChI=1S/C29H41NO2/c1-2-3-4-6-21-9-13-23(14-10-21)24-15-18-27-25(19-24)7-5-8-28(27)29(31)32-26-16-11-22(20-30)12-17-26/h11-12,16-17,21,23-25,27-28H,2-10,13-15,18-19H2,1H3
• InChIKey: FUBGDWWKLQBRRJ-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 50.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.65
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?

The IUPAC name of (4-cyanophenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (CID 139870256) is (4-cyanophenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

What is the SMILES notation for (4-cyanophenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?

The canonical SMILES for (4-cyanophenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is CCCCCC1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(C#N)cc3)C2)CC1.

What is the InChIKey of (4-cyanophenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?

The InChIKey is FUBGDWWKLQBRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO2/c1-2-3-4-6-21-9-13-23(14-10-21)24-15-18-27-25(19-24)7-5-8-28(27)29(31)32-26-16-11-22(20-30)12-17-26/h11-12,16-17,21,23-25,27-28H,2-10,13-15,18-19H2,1H3.

What are the key properties of (4-cyanophenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?

(4-cyanophenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate has a molecular weight of 435.65 g/mol, XLogP of 7.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4-cyanophenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is sourced from PubChem (CID 139870256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).