2,4-dibromo-6-[(E)-heptadec-1-enyl]phenol

C23H36Br2O — CID 10767322

IUPAC2,4-dibromo-6-[(E)-heptadec-1-enyl]phenol
SMILESCCCCCCCCCCCCCCC/C=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C23H36Br2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-21(24)19-22(25)23(20)26/h16-19,26H,2-15H2,1H3/b17-16+
InChIKeyUWVXEQUTOOCZTA-WUKNDPDISA-N
MW488.35 g/mol
LogP9.41
Rot. Bonds15

About 2,4-dibromo-6-[(E)-heptadec-1-enyl]phenol

2,4-dibromo-6-[(E)-heptadec-1-enyl]phenol (PubChem CID 10767322) has the molecular formula C23H36Br2O and a molecular weight of 488.35 g/mol. Its IUPAC name is 2,4-dibromo-6-[(E)-heptadec-1-enyl]phenol.

Molecular Properties

Compound Name2,4-dibromo-6-[(E)-heptadec-1-enyl]phenol
PubChem CID10767322
Molecular FormulaC23H36Br2O
Molecular Weight488.35 g/mol
Exact Mass486.11
IUPAC Name2,4-dibromo-6-[(E)-heptadec-1-enyl]phenol
SMILESCCCCCCCCCCCCCCC/C=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C23H36Br2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-21(24)19-22(25)23(20)26/h16-19,26H,2-15H2,1H3/b17-16+
InChIKeyUWVXEQUTOOCZTA-WUKNDPDISA-N
XLogP9.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.35
LogP ≤ 59.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,4-dibromo-2,5-bis(dodec-1-enyl)benzene
CID 67418150
2,4-dibromo-6-(3-bromoprop-1-enyl)phenol
CID 169476608
2,4-dibromo-6-(3-hydroxyprop-1-enyl)phenol
CID 169454368
1-bromo-2-oct-1-enylbenzene
CID 54357749
3-dec-1-enylbenzene-1,2-diol
CID 139606028
4-dec-1-enylbenzene-1,3-diol
CID 140936059
5-[(E)-tetradec-1-enyl]benzene-1,3-diol
CID 102403768
5-oct-1-enylbenzene-1,3-diol
CID 54079025
1-bromo-4-[(E)-dec-1-enyl]benzene
CID 102523301
5-tridec-1-enylbenzene-1,3-diol
CID 71328262
2-methyl-3-pentadec-1-enylphenol
CID 69052424
5-dec-1-enyl-2,3-dihydroxybenzaldehyde
CID 175410539

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[(E)-heptadec-1-enyl]phenol?
The IUPAC name of 2,4-dibromo-6-[(E)-heptadec-1-enyl]phenol (CID 10767322) is 2,4-dibromo-6-[(E)-heptadec-1-enyl]phenol.
What is the SMILES notation for 2,4-dibromo-6-[(E)-heptadec-1-enyl]phenol?
The canonical SMILES for 2,4-dibromo-6-[(E)-heptadec-1-enyl]phenol is CCCCCCCCCCCCCCC/C=C/c1cc(Br)cc(Br)c1O.
What is the InChIKey of 2,4-dibromo-6-[(E)-heptadec-1-enyl]phenol?
The InChIKey is UWVXEQUTOOCZTA-WUKNDPDISA-N. The full InChI is InChI=1S/C23H36Br2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-21(24)19-22(25)23(20)26/h16-19,26H,2-15H2,1H3/b17-16+.
What are the key properties of 2,4-dibromo-6-[(E)-heptadec-1-enyl]phenol?
2,4-dibromo-6-[(E)-heptadec-1-enyl]phenol has a molecular weight of 488.35 g/mol, XLogP of 9.41, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[(E)-heptadec-1-enyl]phenol is sourced from PubChem (CID 10767322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).