2-(2-chloro-1-hydroxyethylidene)cyclohexane-1,3-dione

C8H9ClO3 — CID 14434215

IUPAC2-(2-chloro-1-hydroxyethylidene)cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1=C(O)CCl
InChIInChI=1S/C8H9ClO3/c9-4-7(12)8-5(10)2-1-3-6(8)11/h12H,1-4H2
InChIKeyGEFJMJGHCINHAX-UHFFFAOYSA-N
MW188.61 g/mol
LogP1.36
Rot. Bonds1

About 2-(2-chloro-1-hydroxyethylidene)cyclohexane-1,3-dione

2-(2-chloro-1-hydroxyethylidene)cyclohexane-1,3-dione (PubChem CID 14434215) has the molecular formula C8H9ClO3 and a molecular weight of 188.61 g/mol. Its IUPAC name is 2-(2-chloro-1-hydroxyethylidene)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2-chloro-1-hydroxyethylidene)cyclohexane-1,3-dione
PubChem CID14434215
Molecular FormulaC8H9ClO3
Molecular Weight188.61 g/mol
Exact Mass188.02
IUPAC Name2-(2-chloro-1-hydroxyethylidene)cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1=C(O)CCl
InChIInChI=1S/C8H9ClO3/c9-4-7(12)8-5(10)2-1-3-6(8)11/h12H,1-4H2
InChIKeyGEFJMJGHCINHAX-UHFFFAOYSA-N
XLogP1.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.61
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-1-hydroxyethylidene)cyclohexane-1,3-dione?
The IUPAC name of 2-(2-chloro-1-hydroxyethylidene)cyclohexane-1,3-dione (CID 14434215) is 2-(2-chloro-1-hydroxyethylidene)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(2-chloro-1-hydroxyethylidene)cyclohexane-1,3-dione?
The canonical SMILES for 2-(2-chloro-1-hydroxyethylidene)cyclohexane-1,3-dione is O=C1CCCC(=O)C1=C(O)CCl.
What is the InChIKey of 2-(2-chloro-1-hydroxyethylidene)cyclohexane-1,3-dione?
The InChIKey is GEFJMJGHCINHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO3/c9-4-7(12)8-5(10)2-1-3-6(8)11/h12H,1-4H2.
What are the key properties of 2-(2-chloro-1-hydroxyethylidene)cyclohexane-1,3-dione?
2-(2-chloro-1-hydroxyethylidene)cyclohexane-1,3-dione has a molecular weight of 188.61 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-1-hydroxyethylidene)cyclohexane-1,3-dione is sourced from PubChem (CID 14434215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).