5-(3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl)-3-methylbenzene-1,2-diol

C27H42O3 — CID 71117249

About 5-(3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl)-3-methylbenzene-1,2-diol

5-(3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl)-3-methylbenzene-1,2-diol (PubChem CID 71117249) has the molecular formula C27H42O3 and a molecular weight of 414.63 g/mol. Its IUPAC name is 5-(3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl)-3-methylbenzene-1,2-diol.

Molecular Properties

• Compound Name: 5-(3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl)-3-methylbenzene-1,2-diol
• PubChem CID: 71117249
• Molecular Formula: C27H42O3
• Molecular Weight: 414.63 g/mol
• Exact Mass: 414.31
• IUPAC Name: 5-(3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl)-3-methylbenzene-1,2-diol
• SMILES: CC(C)=CCCC(C)=CCCC(C)=CCCC(C)(O)CCc1cc(C)c(O)c(O)c1
• InChI: InChI=1S/C27H42O3/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6,30)17-15-24-18-23(5)26(29)25(28)19-24/h10,12,14,18-19,28-30H,7-9,11,13,15-17H2,1-6H3
• InChIKey: KZNFBYXJPCOVAR-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.63
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-(3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl)-3-methylbenzene-1,2-diol?

The IUPAC name of 5-(3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl)-3-methylbenzene-1,2-diol (CID 71117249) is 5-(3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl)-3-methylbenzene-1,2-diol.

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

The canonical SMILES for 5-(3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl)-3-methylbenzene-1,2-diol is CC(C)=CCCC(C)=CCCC(C)=CCCC(C)(O)CCc1cc(C)c(O)c(O)c1.

What is the InChIKey of 5-(3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl)-3-methylbenzene-1,2-diol?

The InChIKey is KZNFBYXJPCOVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O3/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6,30)17-15-24-18-23(5)26(29)25(28)19-24/h10,12,14,18-19,28-30H,7-9,11,13,15-17H2,1-6H3.

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

5-(3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl)-3-methylbenzene-1,2-diol has a molecular weight of 414.63 g/mol, XLogP of 7.29, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl)-3-methylbenzene-1,2-diol is sourced from PubChem (CID 71117249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).