2,3,5-trimethyl-6-[(6E,10E)-7,11,15-trimethyl-3-methylidenehexadeca-6,10,14-trienyl]benzene-1,4-diol

C29H44O2 — CID 11407625

About 2,3,5-trimethyl-6-[(6E,10E)-7,11,15-trimethyl-3-methylidenehexadeca-6,10,14-trienyl]benzene-1,4-diol

2,3,5-trimethyl-6-[(6E,10E)-7,11,15-trimethyl-3-methylidenehexadeca-6,10,14-trienyl]benzene-1,4-diol (PubChem CID 11407625) has the molecular formula C29H44O2 and a molecular weight of 424.67 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-[(6E,10E)-7,11,15-trimethyl-3-methylidenehexadeca-6,10,14-trienyl]benzene-1,4-diol.

Molecular Properties

• Compound Name: 2,3,5-trimethyl-6-[(6E,10E)-7,11,15-trimethyl-3-methylidenehexadeca-6,10,14-trienyl]benzene-1,4-diol
• PubChem CID: 11407625
• Molecular Formula: C29H44O2
• Molecular Weight: 424.67 g/mol
• Exact Mass: 424.33
• IUPAC Name: 2,3,5-trimethyl-6-[(6E,10E)-7,11,15-trimethyl-3-methylidenehexadeca-6,10,14-trienyl]benzene-1,4-diol
• SMILES: C=C(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CCc1c(C)c(O)c(C)c(C)c1O
• InChI: InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-23(5)18-19-27-26(8)28(30)24(6)25(7)29(27)31/h12,14,16,30-31H,5,9-11,13,15,17-19H2,1-4,6-8H3/b21-14+,22-16+
• InChIKey: MQRVVZCMDAQVNL-KTWAZNHYSA-N
• XLogP: 8.71
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.67
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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 2,3,5-trimethyl-6-[(6E,10E)-7,11,15-trimethyl-3-methylidenehexadeca-6,10,14-trienyl]benzene-1,4-diol?

The IUPAC name of 2,3,5-trimethyl-6-[(6E,10E)-7,11,15-trimethyl-3-methylidenehexadeca-6,10,14-trienyl]benzene-1,4-diol (CID 11407625) is 2,3,5-trimethyl-6-[(6E,10E)-7,11,15-trimethyl-3-methylidenehexadeca-6,10,14-trienyl]benzene-1,4-diol.

What is the SMILES notation for 2,3,5-trimethyl-6-[(6E,10E)-7,11,15-trimethyl-3-methylidenehexadeca-6,10,14-trienyl]benzene-1,4-diol?

The canonical SMILES for 2,3,5-trimethyl-6-[(6E,10E)-7,11,15-trimethyl-3-methylidenehexadeca-6,10,14-trienyl]benzene-1,4-diol is C=C(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CCc1c(C)c(O)c(C)c(C)c1O.

What is the InChIKey of 2,3,5-trimethyl-6-[(6E,10E)-7,11,15-trimethyl-3-methylidenehexadeca-6,10,14-trienyl]benzene-1,4-diol?

The InChIKey is MQRVVZCMDAQVNL-KTWAZNHYSA-N. The full InChI is InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-23(5)18-19-27-26(8)28(30)24(6)25(7)29(27)31/h12,14,16,30-31H,5,9-11,13,15,17-19H2,1-4,6-8H3/b21-14+,22-16+.

What are the key properties of 2,3,5-trimethyl-6-[(6E,10E)-7,11,15-trimethyl-3-methylidenehexadeca-6,10,14-trienyl]benzene-1,4-diol?

2,3,5-trimethyl-6-[(6E,10E)-7,11,15-trimethyl-3-methylidenehexadeca-6,10,14-trienyl]benzene-1,4-diol has a molecular weight of 424.67 g/mol, XLogP of 8.71, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5-trimethyl-6-[(6E,10E)-7,11,15-trimethyl-3-methylidenehexadeca-6,10,14-trienyl]benzene-1,4-diol is sourced from PubChem (CID 11407625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).