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

C16H21BrO2 — CID 5386672

IUPAC2-bromo-5-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,4-diol
SMILESCC(C)=CCC/C(C)=C/Cc1cc(O)c(Br)cc1O
InChIInChI=1S/C16H21BrO2/c1-11(2)5-4-6-12(3)7-8-13-9-16(19)14(17)10-15(13)18/h5,7,9-10,18-19H,4,6,8H2,1-3H3/b12-7+
InChIKeyIUFDABCKTYWJDR-KPKJPENVSA-N
MW325.25 g/mol
LogP5.10
Rot. Bonds5

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

2-bromo-5-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,4-diol (PubChem CID 5386672) has the molecular formula C16H21BrO2 and a molecular weight of 325.25 g/mol. Its IUPAC name is 2-bromo-5-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-bromo-5-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,4-diol
PubChem CID5386672
Molecular FormulaC16H21BrO2
Molecular Weight325.25 g/mol
Exact Mass324.07
IUPAC Name2-bromo-5-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,4-diol
SMILESCC(C)=CCC/C(C)=C/Cc1cc(O)c(Br)cc1O
InChIInChI=1S/C16H21BrO2/c1-11(2)5-4-6-12(3)7-8-13-9-16(19)14(17)10-15(13)18/h5,7,9-10,18-19H,4,6,8H2,1-3H3/b12-7+
InChIKeyIUFDABCKTYWJDR-KPKJPENVSA-N
XLogP5.10
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.25
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,4-diol?
The IUPAC name of 2-bromo-5-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,4-diol (CID 5386672) is 2-bromo-5-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,4-diol.
What is the SMILES notation for 2-bromo-5-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,4-diol?
The canonical SMILES for 2-bromo-5-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,4-diol is CC(C)=CCC/C(C)=C/Cc1cc(O)c(Br)cc1O.
What is the InChIKey of 2-bromo-5-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,4-diol?
The InChIKey is IUFDABCKTYWJDR-KPKJPENVSA-N. The full InChI is InChI=1S/C16H21BrO2/c1-11(2)5-4-6-12(3)7-8-13-9-16(19)14(17)10-15(13)18/h5,7,9-10,18-19H,4,6,8H2,1-3H3/b12-7+.
What are the key properties of 2-bromo-5-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,4-diol?
2-bromo-5-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,4-diol has a molecular weight of 325.25 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,4-diol is sourced from PubChem (CID 5386672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).