4-[(1R)-1-ethoxyethyl]-5-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,3-diol

C26H40O3 — CID 162873136

About 4-[(1R)-1-ethoxyethyl]-5-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,3-diol

4-[(1R)-1-ethoxyethyl]-5-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,3-diol (PubChem CID 162873136) has the molecular formula C26H40O3 and a molecular weight of 400.60 g/mol. Its IUPAC name is 4-[(1R)-1-ethoxyethyl]-5-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,3-diol.

Molecular Properties

• Compound Name: 4-[(1R)-1-ethoxyethyl]-5-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,3-diol
• PubChem CID: 162873136
• Molecular Formula: C26H40O3
• Molecular Weight: 400.60 g/mol
• Exact Mass: 400.30
• IUPAC Name: 4-[(1R)-1-ethoxyethyl]-5-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,3-diol
• SMILES: CCO[C@H](C)c1c(C)cc(O)c(CC=C(C)CCC=C(C)CCC=C(C)C)c1O
• InChI: InChI=1S/C26H40O3/c1-8-29-22(7)25-21(6)17-24(27)23(26(25)28)16-15-20(5)14-10-13-19(4)12-9-11-18(2)3/h11,13,15,17,22,27-28H,8-10,12,14,16H2,1-7H3/t22-/m1/s1
• InChIKey: QCTPGZQDYNRTJA-JOCHJYFZSA-N
• XLogP: 7.47
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.60
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-ethoxyethyl]-5-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,3-diol?

The IUPAC name of 4-[(1R)-1-ethoxyethyl]-5-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,3-diol (CID 162873136) is 4-[(1R)-1-ethoxyethyl]-5-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,3-diol.

What is the SMILES notation for 4-[(1R)-1-ethoxyethyl]-5-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,3-diol?

The canonical SMILES for 4-[(1R)-1-ethoxyethyl]-5-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,3-diol is CCO[C@H](C)c1c(C)cc(O)c(CC=C(C)CCC=C(C)CCC=C(C)C)c1O.

What is the InChIKey of 4-[(1R)-1-ethoxyethyl]-5-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,3-diol?

The InChIKey is QCTPGZQDYNRTJA-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H40O3/c1-8-29-22(7)25-21(6)17-24(27)23(26(25)28)16-15-20(5)14-10-13-19(4)12-9-11-18(2)3/h11,13,15,17,22,27-28H,8-10,12,14,16H2,1-7H3/t22-/m1/s1.

What are the key properties of 4-[(1R)-1-ethoxyethyl]-5-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,3-diol?

4-[(1R)-1-ethoxyethyl]-5-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,3-diol has a molecular weight of 400.60 g/mol, XLogP of 7.47, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-ethoxyethyl]-5-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,3-diol is sourced from PubChem (CID 162873136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).