3-(3,7-dimethylocta-2,6-dienyl)-4-hydroxy-5-(methylamino)-6-pentylcyclohexa-3,5-diene-1,2-dione

C22H33NO3 — CID 140815926

About 3-(3,7-dimethylocta-2,6-dienyl)-4-hydroxy-5-(methylamino)-6-pentylcyclohexa-3,5-diene-1,2-dione

3-(3,7-dimethylocta-2,6-dienyl)-4-hydroxy-5-(methylamino)-6-pentylcyclohexa-3,5-diene-1,2-dione (PubChem CID 140815926) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is 3-(3,7-dimethylocta-2,6-dienyl)-4-hydroxy-5-(methylamino)-6-pentylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

• Compound Name: 3-(3,7-dimethylocta-2,6-dienyl)-4-hydroxy-5-(methylamino)-6-pentylcyclohexa-3,5-diene-1,2-dione
• PubChem CID: 140815926
• Molecular Formula: C22H33NO3
• Molecular Weight: 359.51 g/mol
• Exact Mass: 359.25
• IUPAC Name: 3-(3,7-dimethylocta-2,6-dienyl)-4-hydroxy-5-(methylamino)-6-pentylcyclohexa-3,5-diene-1,2-dione
• SMILES: CCCCCC1=C(NC)C(O)=C(CC=C(C)CCC=C(C)C)C(=O)C1=O
• InChI: InChI=1S/C22H33NO3/c1-6-7-8-12-17-19(23-5)20(24)18(22(26)21(17)25)14-13-16(4)11-9-10-15(2)3/h10,13,23-24H,6-9,11-12,14H2,1-5H3
• InChIKey: JNCRZJQNKRTZNM-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	359.51
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,7-dimethylocta-2,6-dienyl)-4-hydroxy-5-(methylamino)-6-pentylcyclohexa-3,5-diene-1,2-dione?

The IUPAC name of 3-(3,7-dimethylocta-2,6-dienyl)-4-hydroxy-5-(methylamino)-6-pentylcyclohexa-3,5-diene-1,2-dione (CID 140815926) is 3-(3,7-dimethylocta-2,6-dienyl)-4-hydroxy-5-(methylamino)-6-pentylcyclohexa-3,5-diene-1,2-dione.

What is the SMILES notation for 3-(3,7-dimethylocta-2,6-dienyl)-4-hydroxy-5-(methylamino)-6-pentylcyclohexa-3,5-diene-1,2-dione?

The canonical SMILES for 3-(3,7-dimethylocta-2,6-dienyl)-4-hydroxy-5-(methylamino)-6-pentylcyclohexa-3,5-diene-1,2-dione is CCCCCC1=C(NC)C(O)=C(CC=C(C)CCC=C(C)C)C(=O)C1=O.

What is the InChIKey of 3-(3,7-dimethylocta-2,6-dienyl)-4-hydroxy-5-(methylamino)-6-pentylcyclohexa-3,5-diene-1,2-dione?

The InChIKey is JNCRZJQNKRTZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3/c1-6-7-8-12-17-19(23-5)20(24)18(22(26)21(17)25)14-13-16(4)11-9-10-15(2)3/h10,13,23-24H,6-9,11-12,14H2,1-5H3.

What are the key properties of 3-(3,7-dimethylocta-2,6-dienyl)-4-hydroxy-5-(methylamino)-6-pentylcyclohexa-3,5-diene-1,2-dione?

3-(3,7-dimethylocta-2,6-dienyl)-4-hydroxy-5-(methylamino)-6-pentylcyclohexa-3,5-diene-1,2-dione has a molecular weight of 359.51 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,7-dimethylocta-2,6-dienyl)-4-hydroxy-5-(methylamino)-6-pentylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 140815926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).