3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(2,2-dimethylpropylamino)-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione

C26H41NO3 — CID 118338861

About 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(2,2-dimethylpropylamino)-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(2,2-dimethylpropylamino)-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione (PubChem CID 118338861) has the molecular formula C26H41NO3 and a molecular weight of 415.62 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(2,2-dimethylpropylamino)-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

• Compound Name: 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(2,2-dimethylpropylamino)-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione
• PubChem CID: 118338861
• Molecular Formula: C26H41NO3
• Molecular Weight: 415.62 g/mol
• Exact Mass: 415.31
• IUPAC Name: 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(2,2-dimethylpropylamino)-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione
• SMILES: CCCCCC1=C(NCC(C)(C)C)C(O)=C(C/C=C(\C)CCC=C(C)C)C(=O)C1=O
• InChI: InChI=1S/C26H41NO3/c1-8-9-10-14-20-22(27-17-26(5,6)7)23(28)21(25(30)24(20)29)16-15-19(4)13-11-12-18(2)3/h12,15,27-28H,8-11,13-14,16-17H2,1-7H3/b19-15+
• InChIKey: FSUYXYFZORVJHR-XDJHFCHBSA-N
• XLogP: 6.50
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.62
LogP ≤ 5	6.50
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-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(2,2-dimethylpropylamino)-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione?

The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(2,2-dimethylpropylamino)-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione (CID 118338861) is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(2,2-dimethylpropylamino)-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione.

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

The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(2,2-dimethylpropylamino)-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione is CCCCCC1=C(NCC(C)(C)C)C(O)=C(C/C=C(\C)CCC=C(C)C)C(=O)C1=O.

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

The InChIKey is FSUYXYFZORVJHR-XDJHFCHBSA-N. The full InChI is InChI=1S/C26H41NO3/c1-8-9-10-14-20-22(27-17-26(5,6)7)23(28)21(25(30)24(20)29)16-15-19(4)13-11-12-18(2)3/h12,15,27-28H,8-11,13-14,16-17H2,1-7H3/b19-15+.

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

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(2,2-dimethylpropylamino)-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione has a molecular weight of 415.62 g/mol, XLogP of 6.50, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(2,2-dimethylpropylamino)-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 118338861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).