2-(2,6-dichlorohexyl)phenol

C12H16Cl2O — CID 139629485

IUPAC2-(2,6-dichlorohexyl)phenol
SMILESOc1ccccc1CC(Cl)CCCCCl
InChIInChI=1S/C12H16Cl2O/c13-8-4-3-6-11(14)9-10-5-1-2-7-12(10)15/h1-2,5,7,11,15H,3-4,6,8-9H2
InChIKeyFTLHZGLNBOOCCG-UHFFFAOYSA-N
MW247.16 g/mol
LogP3.95
Rot. Bonds6

About 2-(2,6-dichlorohexyl)phenol

2-(2,6-dichlorohexyl)phenol (PubChem CID 139629485) has the molecular formula C12H16Cl2O and a molecular weight of 247.16 g/mol. Its IUPAC name is 2-(2,6-dichlorohexyl)phenol.

Molecular Properties

Compound Name2-(2,6-dichlorohexyl)phenol
PubChem CID139629485
Molecular FormulaC12H16Cl2O
Molecular Weight247.16 g/mol
Exact Mass246.06
IUPAC Name2-(2,6-dichlorohexyl)phenol
SMILESOc1ccccc1CC(Cl)CCCCCl
InChIInChI=1S/C12H16Cl2O/c13-8-4-3-6-11(14)9-10-5-1-2-7-12(10)15/h1-2,5,7,11,15H,3-4,6,8-9H2
InChIKeyFTLHZGLNBOOCCG-UHFFFAOYSA-N
XLogP3.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.16
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorohexyl)phenol?
The IUPAC name of 2-(2,6-dichlorohexyl)phenol (CID 139629485) is 2-(2,6-dichlorohexyl)phenol.
What is the SMILES notation for 2-(2,6-dichlorohexyl)phenol?
The canonical SMILES for 2-(2,6-dichlorohexyl)phenol is Oc1ccccc1CC(Cl)CCCCCl.
What is the InChIKey of 2-(2,6-dichlorohexyl)phenol?
The InChIKey is FTLHZGLNBOOCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2O/c13-8-4-3-6-11(14)9-10-5-1-2-7-12(10)15/h1-2,5,7,11,15H,3-4,6,8-9H2.
What are the key properties of 2-(2,6-dichlorohexyl)phenol?
2-(2,6-dichlorohexyl)phenol has a molecular weight of 247.16 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorohexyl)phenol is sourced from PubChem (CID 139629485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).