5-[2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4,5-dihydroxyphenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol

C27H34O4 — CID 11825998

About 5-[2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4,5-dihydroxyphenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol

5-[2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4,5-dihydroxyphenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol (PubChem CID 11825998) has the molecular formula C27H34O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is 5-[2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4,5-dihydroxyphenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol.

Molecular Properties

• Compound Name: 5-[2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4,5-dihydroxyphenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
• PubChem CID: 11825998
• Molecular Formula: C27H34O4
• Molecular Weight: 422.57 g/mol
• Exact Mass: 422.25
• IUPAC Name: 5-[2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4,5-dihydroxyphenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
• SMILES: CC(C)=CCC/C(C)=C\Cc1cc(O)c(O)cc1-c1cc(O)c(CC=C(C)C)c(O)c1
• InChI: InChI=1S/C27H34O4/c1-17(2)7-6-8-19(5)10-11-20-13-26(30)27(31)16-23(20)21-14-24(28)22(25(29)15-21)12-9-18(3)4/h7,9-10,13-16,28-31H,6,8,11-12H2,1-5H3/b19-10-
• InChIKey: UXVUTAYGHIXRNS-GRSHGNNSSA-N
• XLogP: 6.92
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.57
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4,5-dihydroxyphenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol?

The IUPAC name of 5-[2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4,5-dihydroxyphenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol (CID 11825998) is 5-[2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4,5-dihydroxyphenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol.

What is the SMILES notation for 5-[2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4,5-dihydroxyphenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol?

The canonical SMILES for 5-[2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4,5-dihydroxyphenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol is CC(C)=CCC/C(C)=C\Cc1cc(O)c(O)cc1-c1cc(O)c(CC=C(C)C)c(O)c1.

What is the InChIKey of 5-[2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4,5-dihydroxyphenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol?

The InChIKey is UXVUTAYGHIXRNS-GRSHGNNSSA-N. The full InChI is InChI=1S/C27H34O4/c1-17(2)7-6-8-19(5)10-11-20-13-26(30)27(31)16-23(20)21-14-24(28)22(25(29)15-21)12-9-18(3)4/h7,9-10,13-16,28-31H,6,8,11-12H2,1-5H3/b19-10-.

What are the key properties of 5-[2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4,5-dihydroxyphenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol?

5-[2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4,5-dihydroxyphenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol has a molecular weight of 422.57 g/mol, XLogP of 6.92, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4,5-dihydroxyphenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol is sourced from PubChem (CID 11825998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).