2-(5,16-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)-6-methylbenzene-1,4-diol

C27H40O4 — CID 586428

About 2-(5,16-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)-6-methylbenzene-1,4-diol

2-(5,16-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)-6-methylbenzene-1,4-diol (PubChem CID 586428) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is 2-(5,16-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)-6-methylbenzene-1,4-diol.

Molecular Properties

• Compound Name: 2-(5,16-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)-6-methylbenzene-1,4-diol
• PubChem CID: 586428
• Molecular Formula: C27H40O4
• Molecular Weight: 428.61 g/mol
• Exact Mass: 428.29
• IUPAC Name: 2-(5,16-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)-6-methylbenzene-1,4-diol
• SMILES: CC(=CCCC(C)=CCCC(C)=CC(O)CC(C)=CCc1cc(O)cc(C)c1O)CO
• InChI: InChI=1S/C27H40O4/c1-19(9-7-11-22(4)18-28)8-6-10-20(2)14-25(29)15-21(3)12-13-24-17-26(30)16-23(5)27(24)31/h8,11-12,14,16-17,25,28-31H,6-7,9-10,13,15,18H2,1-5H3
• InChIKey: JOVUEIUZJMDZAL-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.61
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5,16-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)-6-methylbenzene-1,4-diol?

The IUPAC name of 2-(5,16-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)-6-methylbenzene-1,4-diol (CID 586428) is 2-(5,16-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)-6-methylbenzene-1,4-diol.

What is the SMILES notation for 2-(5,16-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)-6-methylbenzene-1,4-diol?

The canonical SMILES for 2-(5,16-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)-6-methylbenzene-1,4-diol is CC(=CCCC(C)=CCCC(C)=CC(O)CC(C)=CCc1cc(O)cc(C)c1O)CO.

What is the InChIKey of 2-(5,16-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)-6-methylbenzene-1,4-diol?

The InChIKey is JOVUEIUZJMDZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O4/c1-19(9-7-11-22(4)18-28)8-6-10-20(2)14-25(29)15-21(3)12-13-24-17-26(30)16-23(5)27(24)31/h8,11-12,14,16-17,25,28-31H,6-7,9-10,13,15,18H2,1-5H3.

What are the key properties of 2-(5,16-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)-6-methylbenzene-1,4-diol?

2-(5,16-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)-6-methylbenzene-1,4-diol has a molecular weight of 428.61 g/mol, XLogP of 6.04, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,16-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)-6-methylbenzene-1,4-diol is sourced from PubChem (CID 586428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).