2-(2-chloropropan-2-yl)-5-methylcyclohexan-1-one

C10H17ClO — CID 15563355

IUPAC2-(2-chloropropan-2-yl)-5-methylcyclohexan-1-one
SMILESCC1CCC(C(C)(C)Cl)C(=O)C1
InChIInChI=1S/C10H17ClO/c1-7-4-5-8(9(12)6-7)10(2,3)11/h7-8H,4-6H2,1-3H3
InChIKeyXKROQNJXVGMWIP-UHFFFAOYSA-N
MW188.70 g/mol
LogP3.01
Rot. Bonds1

About 2-(2-chloropropan-2-yl)-5-methylcyclohexan-1-one

2-(2-chloropropan-2-yl)-5-methylcyclohexan-1-one (PubChem CID 15563355) has the molecular formula C10H17ClO and a molecular weight of 188.70 g/mol. Its IUPAC name is 2-(2-chloropropan-2-yl)-5-methylcyclohexan-1-one.

Molecular Properties

Compound Name2-(2-chloropropan-2-yl)-5-methylcyclohexan-1-one
PubChem CID15563355
Molecular FormulaC10H17ClO
Molecular Weight188.70 g/mol
Exact Mass188.10
IUPAC Name2-(2-chloropropan-2-yl)-5-methylcyclohexan-1-one
SMILESCC1CCC(C(C)(C)Cl)C(=O)C1
InChIInChI=1S/C10H17ClO/c1-7-4-5-8(9(12)6-7)10(2,3)11/h7-8H,4-6H2,1-3H3
InChIKeyXKROQNJXVGMWIP-UHFFFAOYSA-N
XLogP3.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.70
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(2-chloropropan-2-yl)-5-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-(2-chloropropan-2-yl)-5-methylcyclohexan-1-one?
The IUPAC name of 2-(2-chloropropan-2-yl)-5-methylcyclohexan-1-one (CID 15563355) is 2-(2-chloropropan-2-yl)-5-methylcyclohexan-1-one.
What is the SMILES notation for 2-(2-chloropropan-2-yl)-5-methylcyclohexan-1-one?
The canonical SMILES for 2-(2-chloropropan-2-yl)-5-methylcyclohexan-1-one is CC1CCC(C(C)(C)Cl)C(=O)C1.
What is the InChIKey of 2-(2-chloropropan-2-yl)-5-methylcyclohexan-1-one?
The InChIKey is XKROQNJXVGMWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClO/c1-7-4-5-8(9(12)6-7)10(2,3)11/h7-8H,4-6H2,1-3H3.
What are the key properties of 2-(2-chloropropan-2-yl)-5-methylcyclohexan-1-one?
2-(2-chloropropan-2-yl)-5-methylcyclohexan-1-one has a molecular weight of 188.70 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloropropan-2-yl)-5-methylcyclohexan-1-one is sourced from PubChem (CID 15563355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).