2,3-dimethoxy-5-methyl-6-[(2E,6Z,10E,14E)-3,7,11,15-tetramethyloctadeca-2,6,10,14-tetraenyl]benzene-1,4-diol

C31H48O4 — CID 154815659

About 2,3-dimethoxy-5-methyl-6-[(2E,6Z,10E,14E)-3,7,11,15-tetramethyloctadeca-2,6,10,14-tetraenyl]benzene-1,4-diol

2,3-dimethoxy-5-methyl-6-[(2E,6Z,10E,14E)-3,7,11,15-tetramethyloctadeca-2,6,10,14-tetraenyl]benzene-1,4-diol (PubChem CID 154815659) has the molecular formula C31H48O4 and a molecular weight of 484.72 g/mol. Its IUPAC name is 2,3-dimethoxy-5-methyl-6-[(2E,6Z,10E,14E)-3,7,11,15-tetramethyloctadeca-2,6,10,14-tetraenyl]benzene-1,4-diol.

Molecular Properties

• Compound Name: 2,3-dimethoxy-5-methyl-6-[(2E,6Z,10E,14E)-3,7,11,15-tetramethyloctadeca-2,6,10,14-tetraenyl]benzene-1,4-diol
• PubChem CID: 154815659
• Molecular Formula: C31H48O4
• Molecular Weight: 484.72 g/mol
• Exact Mass: 484.36
• IUPAC Name: 2,3-dimethoxy-5-methyl-6-[(2E,6Z,10E,14E)-3,7,11,15-tetramethyloctadeca-2,6,10,14-tetraenyl]benzene-1,4-diol
• SMILES: CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C/Cc1c(C)c(O)c(OC)c(OC)c1O
• InChI: InChI=1S/C31H48O4/c1-9-13-22(2)14-10-15-23(3)16-11-17-24(4)18-12-19-25(5)20-21-27-26(6)28(32)30(34-7)31(35-8)29(27)33/h14,16,18,20,32-33H,9-13,15,17,19,21H2,1-8H3/b22-14+,23-16+,24-18-,25-20+
• InChIKey: WYVMSDOOEXKBCB-LBKBZBAISA-N
• XLogP: 8.89
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.72
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	2
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 2,3-dimethoxy-5-methyl-6-[(2E,6Z,10E,14E)-3,7,11,15-tetramethyloctadeca-2,6,10,14-tetraenyl]benzene-1,4-diol?

The IUPAC name of 2,3-dimethoxy-5-methyl-6-[(2E,6Z,10E,14E)-3,7,11,15-tetramethyloctadeca-2,6,10,14-tetraenyl]benzene-1,4-diol (CID 154815659) is 2,3-dimethoxy-5-methyl-6-[(2E,6Z,10E,14E)-3,7,11,15-tetramethyloctadeca-2,6,10,14-tetraenyl]benzene-1,4-diol.

What is the SMILES notation for 2,3-dimethoxy-5-methyl-6-[(2E,6Z,10E,14E)-3,7,11,15-tetramethyloctadeca-2,6,10,14-tetraenyl]benzene-1,4-diol?

The canonical SMILES for 2,3-dimethoxy-5-methyl-6-[(2E,6Z,10E,14E)-3,7,11,15-tetramethyloctadeca-2,6,10,14-tetraenyl]benzene-1,4-diol is CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C/Cc1c(C)c(O)c(OC)c(OC)c1O.

What is the InChIKey of 2,3-dimethoxy-5-methyl-6-[(2E,6Z,10E,14E)-3,7,11,15-tetramethyloctadeca-2,6,10,14-tetraenyl]benzene-1,4-diol?

The InChIKey is WYVMSDOOEXKBCB-LBKBZBAISA-N. The full InChI is InChI=1S/C31H48O4/c1-9-13-22(2)14-10-15-23(3)16-11-17-24(4)18-12-19-25(5)20-21-27-26(6)28(32)30(34-7)31(35-8)29(27)33/h14,16,18,20,32-33H,9-13,15,17,19,21H2,1-8H3/b22-14+,23-16+,24-18-,25-20+.

What are the key properties of 2,3-dimethoxy-5-methyl-6-[(2E,6Z,10E,14E)-3,7,11,15-tetramethyloctadeca-2,6,10,14-tetraenyl]benzene-1,4-diol?

2,3-dimethoxy-5-methyl-6-[(2E,6Z,10E,14E)-3,7,11,15-tetramethyloctadeca-2,6,10,14-tetraenyl]benzene-1,4-diol has a molecular weight of 484.72 g/mol, XLogP of 8.89, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dimethoxy-5-methyl-6-[(2E,6Z,10E,14E)-3,7,11,15-tetramethyloctadeca-2,6,10,14-tetraenyl]benzene-1,4-diol is sourced from PubChem (CID 154815659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).