2-chloro-5-(2-chloropropan-2-yl)-3-hydroxy-3-methylcyclohexan-1-one

C10H16Cl2O2 — CID 71370361

IUPAC2-chloro-5-(2-chloropropan-2-yl)-3-hydroxy-3-methylcyclohexan-1-one
SMILESCC(C)(Cl)C1CC(=O)C(Cl)C(C)(O)C1
InChIInChI=1S/C10H16Cl2O2/c1-9(2,12)6-4-7(13)8(11)10(3,14)5-6/h6,8,14H,4-5H2,1-3H3
InChIKeyRZLTWKCCYPYRSN-UHFFFAOYSA-N
MW239.14 g/mol
LogP2.34
Rot. Bonds1

About 2-chloro-5-(2-chloropropan-2-yl)-3-hydroxy-3-methylcyclohexan-1-one

2-chloro-5-(2-chloropropan-2-yl)-3-hydroxy-3-methylcyclohexan-1-one (PubChem CID 71370361) has the molecular formula C10H16Cl2O2 and a molecular weight of 239.14 g/mol. Its IUPAC name is 2-chloro-5-(2-chloropropan-2-yl)-3-hydroxy-3-methylcyclohexan-1-one.

Molecular Properties

Compound Name2-chloro-5-(2-chloropropan-2-yl)-3-hydroxy-3-methylcyclohexan-1-one
PubChem CID71370361
Molecular FormulaC10H16Cl2O2
Molecular Weight239.14 g/mol
Exact Mass238.05
IUPAC Name2-chloro-5-(2-chloropropan-2-yl)-3-hydroxy-3-methylcyclohexan-1-one
SMILESCC(C)(Cl)C1CC(=O)C(Cl)C(C)(O)C1
InChIInChI=1S/C10H16Cl2O2/c1-9(2,12)6-4-7(13)8(11)10(3,14)5-6/h6,8,14H,4-5H2,1-3H3
InChIKeyRZLTWKCCYPYRSN-UHFFFAOYSA-N
XLogP2.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.14
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-5-(2-chloropropan-2-yl)-3-hydroxy-3-methylcyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(2-chloropropan-2-yl)-3-hydroxy-3-methylcyclohexan-1-one?
The IUPAC name of 2-chloro-5-(2-chloropropan-2-yl)-3-hydroxy-3-methylcyclohexan-1-one (CID 71370361) is 2-chloro-5-(2-chloropropan-2-yl)-3-hydroxy-3-methylcyclohexan-1-one.
What is the SMILES notation for 2-chloro-5-(2-chloropropan-2-yl)-3-hydroxy-3-methylcyclohexan-1-one?
The canonical SMILES for 2-chloro-5-(2-chloropropan-2-yl)-3-hydroxy-3-methylcyclohexan-1-one is CC(C)(Cl)C1CC(=O)C(Cl)C(C)(O)C1.
What is the InChIKey of 2-chloro-5-(2-chloropropan-2-yl)-3-hydroxy-3-methylcyclohexan-1-one?
The InChIKey is RZLTWKCCYPYRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16Cl2O2/c1-9(2,12)6-4-7(13)8(11)10(3,14)5-6/h6,8,14H,4-5H2,1-3H3.
What are the key properties of 2-chloro-5-(2-chloropropan-2-yl)-3-hydroxy-3-methylcyclohexan-1-one?
2-chloro-5-(2-chloropropan-2-yl)-3-hydroxy-3-methylcyclohexan-1-one has a molecular weight of 239.14 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(2-chloropropan-2-yl)-3-hydroxy-3-methylcyclohexan-1-one is sourced from PubChem (CID 71370361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).