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

C27H40O4 — CID 172636036

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

2,3-dimethoxy-5-methyl-6-[(2E,6E,10E)-3,7,11-trimethylpentadeca-2,6,10,14-tetraenyl]benzene-1,4-diol (PubChem CID 172636036) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is 2,3-dimethoxy-5-methyl-6-[(2E,6E,10E)-3,7,11-trimethylpentadeca-2,6,10,14-tetraenyl]benzene-1,4-diol.

Molecular Properties

• Compound Name: 2,3-dimethoxy-5-methyl-6-[(2E,6E,10E)-3,7,11-trimethylpentadeca-2,6,10,14-tetraenyl]benzene-1,4-diol
• PubChem CID: 172636036
• Molecular Formula: C27H40O4
• Molecular Weight: 428.61 g/mol
• Exact Mass: 428.29
• IUPAC Name: 2,3-dimethoxy-5-methyl-6-[(2E,6E,10E)-3,7,11-trimethylpentadeca-2,6,10,14-tetraenyl]benzene-1,4-diol
• SMILES: C=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1c(C)c(O)c(OC)c(OC)c1O
• InChI: InChI=1S/C27H40O4/c1-8-9-12-19(2)13-10-14-20(3)15-11-16-21(4)17-18-23-22(5)24(28)26(30-6)27(31-7)25(23)29/h8,13,15,17,28-29H,1,9-12,14,16,18H2,2-7H3/b19-13+,20-15+,21-17+
• InChIKey: VGILSPCSAPPART-JYQWTDEISA-N
• XLogP: 7.33
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.61
LogP ≤ 5	7.33
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,6E,10E)-3,7,11-trimethylpentadeca-2,6,10,14-tetraenyl]benzene-1,4-diol?

The IUPAC name of 2,3-dimethoxy-5-methyl-6-[(2E,6E,10E)-3,7,11-trimethylpentadeca-2,6,10,14-tetraenyl]benzene-1,4-diol (CID 172636036) is 2,3-dimethoxy-5-methyl-6-[(2E,6E,10E)-3,7,11-trimethylpentadeca-2,6,10,14-tetraenyl]benzene-1,4-diol.

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

The canonical SMILES for 2,3-dimethoxy-5-methyl-6-[(2E,6E,10E)-3,7,11-trimethylpentadeca-2,6,10,14-tetraenyl]benzene-1,4-diol is C=CCC/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,6E,10E)-3,7,11-trimethylpentadeca-2,6,10,14-tetraenyl]benzene-1,4-diol?

The InChIKey is VGILSPCSAPPART-JYQWTDEISA-N. The full InChI is InChI=1S/C27H40O4/c1-8-9-12-19(2)13-10-14-20(3)15-11-16-21(4)17-18-23-22(5)24(28)26(30-6)27(31-7)25(23)29/h8,13,15,17,28-29H,1,9-12,14,16,18H2,2-7H3/b19-13+,20-15+,21-17+.

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

2,3-dimethoxy-5-methyl-6-[(2E,6E,10E)-3,7,11-trimethylpentadeca-2,6,10,14-tetraenyl]benzene-1,4-diol has a molecular weight of 428.61 g/mol, XLogP of 7.33, 13 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,6E,10E)-3,7,11-trimethylpentadeca-2,6,10,14-tetraenyl]benzene-1,4-diol is sourced from PubChem (CID 172636036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).