2-(3-hydroxy-3,7,11,15-tetramethylhexadeca-1,6,10-trienyl)-3,5,6-trimethylbenzene-1,4-diol

C29H46O3 — CID 123641775

About 2-(3-hydroxy-3,7,11,15-tetramethylhexadeca-1,6,10-trienyl)-3,5,6-trimethylbenzene-1,4-diol

2-(3-hydroxy-3,7,11,15-tetramethylhexadeca-1,6,10-trienyl)-3,5,6-trimethylbenzene-1,4-diol (PubChem CID 123641775) has the molecular formula C29H46O3 and a molecular weight of 442.68 g/mol. Its IUPAC name is 2-(3-hydroxy-3,7,11,15-tetramethylhexadeca-1,6,10-trienyl)-3,5,6-trimethylbenzene-1,4-diol.

Molecular Properties

• Compound Name: 2-(3-hydroxy-3,7,11,15-tetramethylhexadeca-1,6,10-trienyl)-3,5,6-trimethylbenzene-1,4-diol
• PubChem CID: 123641775
• Molecular Formula: C29H46O3
• Molecular Weight: 442.68 g/mol
• Exact Mass: 442.34
• IUPAC Name: 2-(3-hydroxy-3,7,11,15-tetramethylhexadeca-1,6,10-trienyl)-3,5,6-trimethylbenzene-1,4-diol
• SMILES: CC(=CCCC(C)(O)C=Cc1c(C)c(O)c(C)c(C)c1O)CCC=C(C)CCCC(C)C
• InChI: InChI=1S/C29H46O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h14,16-17,19-20,30-32H,9-13,15,18H2,1-8H3
• InChIKey: ZMJVIMRRRLGMDW-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.68
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-(3-hydroxy-3,7,11,15-tetramethylhexadeca-1,6,10-trienyl)-3,5,6-trimethylbenzene-1,4-diol?

The IUPAC name of 2-(3-hydroxy-3,7,11,15-tetramethylhexadeca-1,6,10-trienyl)-3,5,6-trimethylbenzene-1,4-diol (CID 123641775) is 2-(3-hydroxy-3,7,11,15-tetramethylhexadeca-1,6,10-trienyl)-3,5,6-trimethylbenzene-1,4-diol.

What is the SMILES notation for 2-(3-hydroxy-3,7,11,15-tetramethylhexadeca-1,6,10-trienyl)-3,5,6-trimethylbenzene-1,4-diol?

The canonical SMILES for 2-(3-hydroxy-3,7,11,15-tetramethylhexadeca-1,6,10-trienyl)-3,5,6-trimethylbenzene-1,4-diol is CC(=CCCC(C)(O)C=Cc1c(C)c(O)c(C)c(C)c1O)CCC=C(C)CCCC(C)C.

What is the InChIKey of 2-(3-hydroxy-3,7,11,15-tetramethylhexadeca-1,6,10-trienyl)-3,5,6-trimethylbenzene-1,4-diol?

The InChIKey is ZMJVIMRRRLGMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h14,16-17,19-20,30-32H,9-13,15,18H2,1-8H3.

What are the key properties of 2-(3-hydroxy-3,7,11,15-tetramethylhexadeca-1,6,10-trienyl)-3,5,6-trimethylbenzene-1,4-diol?

2-(3-hydroxy-3,7,11,15-tetramethylhexadeca-1,6,10-trienyl)-3,5,6-trimethylbenzene-1,4-diol has a molecular weight of 442.68 g/mol, XLogP of 8.07, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-hydroxy-3,7,11,15-tetramethylhexadeca-1,6,10-trienyl)-3,5,6-trimethylbenzene-1,4-diol is sourced from PubChem (CID 123641775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).