3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]benzene-1,2-diol

C34H44O4 — CID 5352093

IUPAC3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]benzene-1,2-diol
SMILESCC(C)=CCC/C(C)=C/Cc1cc(/C=C/c2cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c2)cc(O)c1O
InChIInChI=1S/C34H44O4/c1-23(2)9-7-11-25(5)13-17-29-19-27(22-33(37)34(29)38)15-16-28-20-31(35)30(32(36)21-28)18-14-26(6)12-8-10-24(3)4/h9-10,13-16,19-22,35-38H,7-8,11-12,17-18H2,1-6H3/b16-15+,25-13+,26-14+
InChIKeyQYQQTHNUVALYSW-BUAMIOFMSA-N
MW516.72 g/mol
LogP9.15
Rot. Bonds12

About 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]benzene-1,2-diol

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]benzene-1,2-diol (PubChem CID 5352093) has the molecular formula C34H44O4 and a molecular weight of 516.72 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]benzene-1,2-diol
PubChem CID5352093
Molecular FormulaC34H44O4
Molecular Weight516.72 g/mol
Exact Mass516.32
IUPAC Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]benzene-1,2-diol
SMILESCC(C)=CCC/C(C)=C/Cc1cc(/C=C/c2cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c2)cc(O)c1O
InChIInChI=1S/C34H44O4/c1-23(2)9-7-11-25(5)13-17-29-19-27(22-33(37)34(29)38)15-16-28-20-31(35)30(32(36)21-28)18-14-26(6)12-8-10-24(3)4/h9-10,13-16,19-22,35-38H,7-8,11-12,17-18H2,1-6H3/b16-15+,25-13+,26-14+
InChIKeyQYQQTHNUVALYSW-BUAMIOFMSA-N
XLogP9.15
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.72
LogP ≤ 59.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]benzene-1,2-diol?
The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]benzene-1,2-diol (CID 5352093) is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]benzene-1,2-diol?
The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]benzene-1,2-diol is CC(C)=CCC/C(C)=C/Cc1cc(/C=C/c2cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c2)cc(O)c1O.
What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]benzene-1,2-diol?
The InChIKey is QYQQTHNUVALYSW-BUAMIOFMSA-N. The full InChI is InChI=1S/C34H44O4/c1-23(2)9-7-11-25(5)13-17-29-19-27(22-33(37)34(29)38)15-16-28-20-31(35)30(32(36)21-28)18-14-26(6)12-8-10-24(3)4/h9-10,13-16,19-22,35-38H,7-8,11-12,17-18H2,1-6H3/b16-15+,25-13+,26-14+.
What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]benzene-1,2-diol?
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]benzene-1,2-diol has a molecular weight of 516.72 g/mol, XLogP of 9.15, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]benzene-1,2-diol is sourced from PubChem (CID 5352093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).