3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-pentyl-5-(2-phenylethyl)cyclohexa-3,5-diene-1,2-dione

C29H38O3 — CID 153143290

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

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-pentyl-5-(2-phenylethyl)cyclohexa-3,5-diene-1,2-dione (PubChem CID 153143290) has the molecular formula C29H38O3 and a molecular weight of 434.62 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-pentyl-5-(2-phenylethyl)cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

• Compound Name: 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-pentyl-5-(2-phenylethyl)cyclohexa-3,5-diene-1,2-dione
• PubChem CID: 153143290
• Molecular Formula: C29H38O3
• Molecular Weight: 434.62 g/mol
• Exact Mass: 434.28
• IUPAC Name: 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-pentyl-5-(2-phenylethyl)cyclohexa-3,5-diene-1,2-dione
• SMILES: CCCCCC1=C(CCc2ccccc2)C(O)=C(C/C=C(\C)CCC=C(C)C)C(=O)C1=O
• InChI: InChI=1S/C29H38O3/c1-5-6-8-16-24-25(20-18-23-14-9-7-10-15-23)27(30)26(29(32)28(24)31)19-17-22(4)13-11-12-21(2)3/h7,9-10,12,14-15,17,30H,5-6,8,11,13,16,18-20H2,1-4H3/b22-17+
• InChIKey: STNHJBSXHNCVRO-OQKWZONESA-N
• XLogP: 7.54
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.62
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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]-4-hydroxy-6-pentyl-5-(2-phenylethyl)cyclohexa-3,5-diene-1,2-dione?

The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-pentyl-5-(2-phenylethyl)cyclohexa-3,5-diene-1,2-dione (CID 153143290) is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-pentyl-5-(2-phenylethyl)cyclohexa-3,5-diene-1,2-dione.

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

The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-pentyl-5-(2-phenylethyl)cyclohexa-3,5-diene-1,2-dione is CCCCCC1=C(CCc2ccccc2)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]-4-hydroxy-6-pentyl-5-(2-phenylethyl)cyclohexa-3,5-diene-1,2-dione?

The InChIKey is STNHJBSXHNCVRO-OQKWZONESA-N. The full InChI is InChI=1S/C29H38O3/c1-5-6-8-16-24-25(20-18-23-14-9-7-10-15-23)27(30)26(29(32)28(24)31)19-17-22(4)13-11-12-21(2)3/h7,9-10,12,14-15,17,30H,5-6,8,11,13,16,18-20H2,1-4H3/b22-17+.

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

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-pentyl-5-(2-phenylethyl)cyclohexa-3,5-diene-1,2-dione has a molecular weight of 434.62 g/mol, XLogP of 7.54, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-pentyl-5-(2-phenylethyl)cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 153143290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).