(2E)-2-(2,2,2-trichloro-1-hydroxyethylidene)cyclohexan-1-one

C8H9Cl3O2 — CID 11032098

IUPAC(2E)-2-(2,2,2-trichloro-1-hydroxyethylidene)cyclohexan-1-one
SMILESO=C1CCCC/C1=C(\O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H9Cl3O2/c9-8(10,11)7(13)5-3-1-2-4-6(5)12/h13H,1-4H2/b7-5+
InChIKeyOJBCTDJHWWMDEF-FNORWQNLSA-N
MW243.52 g/mol
LogP3.31
Rot. Bonds

About (2E)-2-(2,2,2-trichloro-1-hydroxyethylidene)cyclohexan-1-one

(2E)-2-(2,2,2-trichloro-1-hydroxyethylidene)cyclohexan-1-one (PubChem CID 11032098) has the molecular formula C8H9Cl3O2 and a molecular weight of 243.52 g/mol. Its IUPAC name is (2E)-2-(2,2,2-trichloro-1-hydroxyethylidene)cyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-(2,2,2-trichloro-1-hydroxyethylidene)cyclohexan-1-one
PubChem CID11032098
Molecular FormulaC8H9Cl3O2
Molecular Weight243.52 g/mol
Exact Mass241.97
IUPAC Name(2E)-2-(2,2,2-trichloro-1-hydroxyethylidene)cyclohexan-1-one
SMILESO=C1CCCC/C1=C(\O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H9Cl3O2/c9-8(10,11)7(13)5-3-1-2-4-6(5)12/h13H,1-4H2/b7-5+
InChIKeyOJBCTDJHWWMDEF-FNORWQNLSA-N
XLogP3.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.52
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(2,2,2-trichloro-1-hydroxyethylidene)cyclohexan-1-one?
The IUPAC name of (2E)-2-(2,2,2-trichloro-1-hydroxyethylidene)cyclohexan-1-one (CID 11032098) is (2E)-2-(2,2,2-trichloro-1-hydroxyethylidene)cyclohexan-1-one.
What is the SMILES notation for (2E)-2-(2,2,2-trichloro-1-hydroxyethylidene)cyclohexan-1-one?
The canonical SMILES for (2E)-2-(2,2,2-trichloro-1-hydroxyethylidene)cyclohexan-1-one is O=C1CCCC/C1=C(\O)C(Cl)(Cl)Cl.
What is the InChIKey of (2E)-2-(2,2,2-trichloro-1-hydroxyethylidene)cyclohexan-1-one?
The InChIKey is OJBCTDJHWWMDEF-FNORWQNLSA-N. The full InChI is InChI=1S/C8H9Cl3O2/c9-8(10,11)7(13)5-3-1-2-4-6(5)12/h13H,1-4H2/b7-5+.
What are the key properties of (2E)-2-(2,2,2-trichloro-1-hydroxyethylidene)cyclohexan-1-one?
(2E)-2-(2,2,2-trichloro-1-hydroxyethylidene)cyclohexan-1-one has a molecular weight of 243.52 g/mol, XLogP of 3.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2,2,2-trichloro-1-hydroxyethylidene)cyclohexan-1-one is sourced from PubChem (CID 11032098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).