2-methylpropyl 4,4,4-trichlorobutanoate

C8H13Cl3O2 — CID 15880194

IUPAC2-methylpropyl 4,4,4-trichlorobutanoate
SMILESCC(C)COC(=O)CCC(Cl)(Cl)Cl
InChIInChI=1S/C8H13Cl3O2/c1-6(2)5-13-7(12)3-4-8(9,10)11/h6H,3-5H2,1-2H3
InChIKeyZNYVYATZWYEXFE-UHFFFAOYSA-N
MW247.55 g/mol
LogP3.34
Rot. Bonds4

About 2-methylpropyl 4,4,4-trichlorobutanoate

2-methylpropyl 4,4,4-trichlorobutanoate (PubChem CID 15880194) has the molecular formula C8H13Cl3O2 and a molecular weight of 247.55 g/mol. Its IUPAC name is 2-methylpropyl 4,4,4-trichlorobutanoate.

Molecular Properties

Compound Name2-methylpropyl 4,4,4-trichlorobutanoate
PubChem CID15880194
Molecular FormulaC8H13Cl3O2
Molecular Weight247.55 g/mol
Exact Mass246.00
IUPAC Name2-methylpropyl 4,4,4-trichlorobutanoate
SMILESCC(C)COC(=O)CCC(Cl)(Cl)Cl
InChIInChI=1S/C8H13Cl3O2/c1-6(2)5-13-7(12)3-4-8(9,10)11/h6H,3-5H2,1-2H3
InChIKeyZNYVYATZWYEXFE-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.55
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methylpropyl 4,4,4-trichlorobutanoate 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-methylpropyl 4,4,4-trichlorobutanoate?
The IUPAC name of 2-methylpropyl 4,4,4-trichlorobutanoate (CID 15880194) is 2-methylpropyl 4,4,4-trichlorobutanoate.
What is the SMILES notation for 2-methylpropyl 4,4,4-trichlorobutanoate?
The canonical SMILES for 2-methylpropyl 4,4,4-trichlorobutanoate is CC(C)COC(=O)CCC(Cl)(Cl)Cl.
What is the InChIKey of 2-methylpropyl 4,4,4-trichlorobutanoate?
The InChIKey is ZNYVYATZWYEXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13Cl3O2/c1-6(2)5-13-7(12)3-4-8(9,10)11/h6H,3-5H2,1-2H3.
What are the key properties of 2-methylpropyl 4,4,4-trichlorobutanoate?
2-methylpropyl 4,4,4-trichlorobutanoate has a molecular weight of 247.55 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4,4,4-trichlorobutanoate is sourced from PubChem (CID 15880194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).