2-(2,3,5,6-tetrachloro-4-hydroxyphenoxy)cyclooctan-1-one

C14H14Cl4O3 — CID 10547236

IUPAC2-(2,3,5,6-tetrachloro-4-hydroxyphenoxy)cyclooctan-1-one
SMILESO=C1CCCCCCC1Oc1c(Cl)c(Cl)c(O)c(Cl)c1Cl
InChIInChI=1S/C14H14Cl4O3/c15-9-11(17)14(12(18)10(16)13(9)20)21-8-6-4-2-1-3-5-7(8)19/h8,20H,1-6H2
InChIKeyGEIAQTJEFSALRG-UHFFFAOYSA-N
MW372.08 g/mol
LogP5.68
Rot. Bonds2

About 2-(2,3,5,6-tetrachloro-4-hydroxyphenoxy)cyclooctan-1-one

2-(2,3,5,6-tetrachloro-4-hydroxyphenoxy)cyclooctan-1-one (PubChem CID 10547236) has the molecular formula C14H14Cl4O3 and a molecular weight of 372.08 g/mol. Its IUPAC name is 2-(2,3,5,6-tetrachloro-4-hydroxyphenoxy)cyclooctan-1-one.

Molecular Properties

Compound Name2-(2,3,5,6-tetrachloro-4-hydroxyphenoxy)cyclooctan-1-one
PubChem CID10547236
Molecular FormulaC14H14Cl4O3
Molecular Weight372.08 g/mol
Exact Mass369.97
IUPAC Name2-(2,3,5,6-tetrachloro-4-hydroxyphenoxy)cyclooctan-1-one
SMILESO=C1CCCCCCC1Oc1c(Cl)c(Cl)c(O)c(Cl)c1Cl
InChIInChI=1S/C14H14Cl4O3/c15-9-11(17)14(12(18)10(16)13(9)20)21-8-6-4-2-1-3-5-7(8)19/h8,20H,1-6H2
InChIKeyGEIAQTJEFSALRG-UHFFFAOYSA-N
XLogP5.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.08
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,5,6-tetrachloro-4-hydroxyphenoxy)cyclooctan-1-one?
The IUPAC name of 2-(2,3,5,6-tetrachloro-4-hydroxyphenoxy)cyclooctan-1-one (CID 10547236) is 2-(2,3,5,6-tetrachloro-4-hydroxyphenoxy)cyclooctan-1-one.
What is the SMILES notation for 2-(2,3,5,6-tetrachloro-4-hydroxyphenoxy)cyclooctan-1-one?
The canonical SMILES for 2-(2,3,5,6-tetrachloro-4-hydroxyphenoxy)cyclooctan-1-one is O=C1CCCCCCC1Oc1c(Cl)c(Cl)c(O)c(Cl)c1Cl.
What is the InChIKey of 2-(2,3,5,6-tetrachloro-4-hydroxyphenoxy)cyclooctan-1-one?
The InChIKey is GEIAQTJEFSALRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl4O3/c15-9-11(17)14(12(18)10(16)13(9)20)21-8-6-4-2-1-3-5-7(8)19/h8,20H,1-6H2.
What are the key properties of 2-(2,3,5,6-tetrachloro-4-hydroxyphenoxy)cyclooctan-1-one?
2-(2,3,5,6-tetrachloro-4-hydroxyphenoxy)cyclooctan-1-one has a molecular weight of 372.08 g/mol, XLogP of 5.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,5,6-tetrachloro-4-hydroxyphenoxy)cyclooctan-1-one is sourced from PubChem (CID 10547236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).