(2S,4aR)-6-[(4-ethylphenoxy)methyl]-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile

C25H37NO — CID 54248293

About (2S,4aR)-6-[(4-ethylphenoxy)methyl]-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile

(2S,4aR)-6-[(4-ethylphenoxy)methyl]-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile (PubChem CID 54248293) has the molecular formula C25H37NO and a molecular weight of 367.58 g/mol. Its IUPAC name is (2S,4aR)-6-[(4-ethylphenoxy)methyl]-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile.

Molecular Properties

• Compound Name: (2S,4aR)-6-[(4-ethylphenoxy)methyl]-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
• PubChem CID: 54248293
• Molecular Formula: C25H37NO
• Molecular Weight: 367.58 g/mol
• Exact Mass: 367.29
• IUPAC Name: (2S,4aR)-6-[(4-ethylphenoxy)methyl]-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
• SMILES: CCCCC[C@]1(C#N)CC[C@@H]2CC(COc3ccc(CC)cc3)CCC2C1
• InChI: InChI=1S/C25H37NO/c1-3-5-6-14-25(19-26)15-13-22-16-21(7-10-23(22)17-25)18-27-24-11-8-20(4-2)9-12-24/h8-9,11-12,21-23H,3-7,10,13-18H2,1-2H3/t21?,22-,23?,25+/m1/s1
• InChIKey: QUWYGWPDJPTCMF-XJAHMCCXSA-N
• XLogP: 6.93
• TPSA: 33.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	367.58
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4aR)-6-[(4-ethylphenoxy)methyl]-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile?

The IUPAC name of (2S,4aR)-6-[(4-ethylphenoxy)methyl]-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile (CID 54248293) is (2S,4aR)-6-[(4-ethylphenoxy)methyl]-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile.

What is the SMILES notation for (2S,4aR)-6-[(4-ethylphenoxy)methyl]-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile?

The canonical SMILES for (2S,4aR)-6-[(4-ethylphenoxy)methyl]-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile is CCCCC[C@]1(C#N)CC[C@@H]2CC(COc3ccc(CC)cc3)CCC2C1.

What is the InChIKey of (2S,4aR)-6-[(4-ethylphenoxy)methyl]-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile?

The InChIKey is QUWYGWPDJPTCMF-XJAHMCCXSA-N. The full InChI is InChI=1S/C25H37NO/c1-3-5-6-14-25(19-26)15-13-22-16-21(7-10-23(22)17-25)18-27-24-11-8-20(4-2)9-12-24/h8-9,11-12,21-23H,3-7,10,13-18H2,1-2H3/t21?,22-,23?,25+/m1/s1.

What are the key properties of (2S,4aR)-6-[(4-ethylphenoxy)methyl]-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile?

(2S,4aR)-6-[(4-ethylphenoxy)methyl]-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile has a molecular weight of 367.58 g/mol, XLogP of 6.93, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aR)-6-[(4-ethylphenoxy)methyl]-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile is sourced from PubChem (CID 54248293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).