4,6-dibromo-2-methyl-5-nonylbenzene-1,3-diol

C16H24Br2O2 — CID 71394054

IUPAC4,6-dibromo-2-methyl-5-nonylbenzene-1,3-diol
SMILESCCCCCCCCCc1c(Br)c(O)c(C)c(O)c1Br
InChIInChI=1S/C16H24Br2O2/c1-3-4-5-6-7-8-9-10-12-13(17)15(19)11(2)16(20)14(12)18/h19-20H,3-10H2,1-2H3
InChIKeyUDUVTULXWOOMEO-UHFFFAOYSA-N
MW408.17 g/mol
LogP6.22
Rot. Bonds8

About 4,6-dibromo-2-methyl-5-nonylbenzene-1,3-diol

4,6-dibromo-2-methyl-5-nonylbenzene-1,3-diol (PubChem CID 71394054) has the molecular formula C16H24Br2O2 and a molecular weight of 408.17 g/mol. Its IUPAC name is 4,6-dibromo-2-methyl-5-nonylbenzene-1,3-diol.

Molecular Properties

Compound Name4,6-dibromo-2-methyl-5-nonylbenzene-1,3-diol
PubChem CID71394054
Molecular FormulaC16H24Br2O2
Molecular Weight408.17 g/mol
Exact Mass406.01
IUPAC Name4,6-dibromo-2-methyl-5-nonylbenzene-1,3-diol
SMILESCCCCCCCCCc1c(Br)c(O)c(C)c(O)c1Br
InChIInChI=1S/C16H24Br2O2/c1-3-4-5-6-7-8-9-10-12-13(17)15(19)11(2)16(20)14(12)18/h19-20H,3-10H2,1-2H3
InChIKeyUDUVTULXWOOMEO-UHFFFAOYSA-N
XLogP6.22
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.17
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hexyl-3,5,6-trimethylbenzene-1,4-diol
CID 54410665
2-butyl-5,6-diheptyl-4-methyl-3-propylphenol
CID 139832227
4,6-dibromo-2-iodo-3-pentadecylphenol
CID 101416827
2,3-dihexylbenzene-1,4-diol
CID 69329716
2,5-dibromo-3,4-didecylthiophene
CID 59856343
(2,3,4,5,6-pentakis-decylphenyl)phosphonic acid
CID 87649231
2-methyl-3-octylbenzene-1,4-diol
CID 67742656
methyl 2,3,4-tribromo-6-hexyl-5-hydroxybenzoate
CID 11626991
4,5-dihexyl-3,6-dimethylpyridazine
CID 58250570
9-bromo-10-hexylanthracene
CID 141284839
2-butyl-4-ethyl-5,6-diheptyl-3-propylphenol
CID 139832101
(5-bromo-2-hydroxy-3,4-dioctylphenyl) hydrogen carbonate
CID 87859981

Frequently Asked Questions

What is the IUPAC name of 4,6-dibromo-2-methyl-5-nonylbenzene-1,3-diol?
The IUPAC name of 4,6-dibromo-2-methyl-5-nonylbenzene-1,3-diol (CID 71394054) is 4,6-dibromo-2-methyl-5-nonylbenzene-1,3-diol.
What is the SMILES notation for 4,6-dibromo-2-methyl-5-nonylbenzene-1,3-diol?
The canonical SMILES for 4,6-dibromo-2-methyl-5-nonylbenzene-1,3-diol is CCCCCCCCCc1c(Br)c(O)c(C)c(O)c1Br.
What is the InChIKey of 4,6-dibromo-2-methyl-5-nonylbenzene-1,3-diol?
The InChIKey is UDUVTULXWOOMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Br2O2/c1-3-4-5-6-7-8-9-10-12-13(17)15(19)11(2)16(20)14(12)18/h19-20H,3-10H2,1-2H3.
What are the key properties of 4,6-dibromo-2-methyl-5-nonylbenzene-1,3-diol?
4,6-dibromo-2-methyl-5-nonylbenzene-1,3-diol has a molecular weight of 408.17 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dibromo-2-methyl-5-nonylbenzene-1,3-diol is sourced from PubChem (CID 71394054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).