3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-(6-phenylhexyl)benzoic acid

C29H38O4 — CID 146453765

About 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-(6-phenylhexyl)benzoic acid

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-(6-phenylhexyl)benzoic acid (PubChem CID 146453765) has the molecular formula C29H38O4 and a molecular weight of 450.62 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-(6-phenylhexyl)benzoic acid.

Molecular Properties

• Compound Name: 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-(6-phenylhexyl)benzoic acid
• PubChem CID: 146453765
• Molecular Formula: C29H38O4
• Molecular Weight: 450.62 g/mol
• Exact Mass: 450.28
• IUPAC Name: 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-(6-phenylhexyl)benzoic acid
• SMILES: CC(C)=CCC/C(C)=C/Cc1c(O)cc(CCCCCCc2ccccc2)c(C(=O)O)c1O
• InChI: InChI=1S/C29H38O4/c1-21(2)12-11-13-22(3)18-19-25-26(30)20-24(27(28(25)31)29(32)33)17-10-5-4-7-14-23-15-8-6-9-16-23/h6,8-9,12,15-16,18,20,30-31H,4-5,7,10-11,13-14,17,19H2,1-3H3,(H,32,33)/b22-18+
• InChIKey: HINYKWHGKFIIBJ-RELWKKBWSA-N
• XLogP: 7.38
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.62
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-(6-phenylhexyl)benzoic acid?

The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-(6-phenylhexyl)benzoic acid (CID 146453765) is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-(6-phenylhexyl)benzoic acid.

What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-(6-phenylhexyl)benzoic acid?

The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-(6-phenylhexyl)benzoic acid is CC(C)=CCC/C(C)=C/Cc1c(O)cc(CCCCCCc2ccccc2)c(C(=O)O)c1O.

What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-(6-phenylhexyl)benzoic acid?

The InChIKey is HINYKWHGKFIIBJ-RELWKKBWSA-N. The full InChI is InChI=1S/C29H38O4/c1-21(2)12-11-13-22(3)18-19-25-26(30)20-24(27(28(25)31)29(32)33)17-10-5-4-7-14-23-15-8-6-9-16-23/h6,8-9,12,15-16,18,20,30-31H,4-5,7,10-11,13-14,17,19H2,1-3H3,(H,32,33)/b22-18+.

What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-(6-phenylhexyl)benzoic acid?

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-(6-phenylhexyl)benzoic acid has a molecular weight of 450.62 g/mol, XLogP of 7.38, 13 rotatable bonds, 3 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]-2,4-dihydroxy-6-(6-phenylhexyl)benzoic acid is sourced from PubChem (CID 146453765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).