Mecoral

C₈H₁₅Cl₃O₃ — CID 19094

About Mecoral

Mecoral (PubChem CID 19094) has the molecular formula C₈H₁₅Cl₃O₃ and a molecular weight of 265.56 g/mol. Its IUPAC name is 2-methyl-4-(2,2,2-trichloro-1-hydroxyethoxy)pentan-2-ol.

Molecular Properties

• Compound Name: Mecoral
• PubChem CID: 19094
• Molecular Formula: C₈H₁₅Cl₃O₃
• Molecular Weight: 265.56 g/mol
• Exact Mass: 264.01
• IUPAC Name: 2-methyl-4-(2,2,2-trichloro-1-hydroxyethoxy)pentan-2-ol
• SMILES: CC(CC(C)(C)O)OC(O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C8H15Cl3O3/c1-5(4-7(2,3)13)14-6(12)8(9,10)11/h5-6,12-13H,4H2,1-3H3
• InChIKey: QVFWZNCVPCJQOP-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	265.56
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Mecoral?

The IUPAC name of Mecoral (CID 19094) is 2-methyl-4-(2,2,2-trichloro-1-hydroxyethoxy)pentan-2-ol.

What is the SMILES notation for Mecoral?

The canonical SMILES for Mecoral is CC(CC(C)(C)O)OC(O)C(Cl)(Cl)Cl.

What is the InChIKey of Mecoral?

The InChIKey is QVFWZNCVPCJQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15Cl3O3/c1-5(4-7(2,3)13)14-6(12)8(9,10)11/h5-6,12-13H,4H2,1-3H3.

What are the key properties of Mecoral?

Mecoral has a molecular weight of 265.56 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Mecoral is sourced from PubChem (CID 19094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 19094 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 596 — approved-drug record (CC BY-SA 4.0)

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