butyl 4,4,4-trichlorobutanoate

C8H13Cl3O2 — CID 11021229

IUPACbutyl 4,4,4-trichlorobutanoate
SMILESCCCCOC(=O)CCC(Cl)(Cl)Cl
InChIInChI=1S/C8H13Cl3O2/c1-2-3-6-13-7(12)4-5-8(9,10)11/h2-6H2,1H3
InChIKeyQPWIMCQRNPOUEI-UHFFFAOYSA-N
MW247.55 g/mol
LogP3.48
Rot. Bonds5

About butyl 4,4,4-trichlorobutanoate

butyl 4,4,4-trichlorobutanoate (PubChem CID 11021229) has the molecular formula C8H13Cl3O2 and a molecular weight of 247.55 g/mol. Its IUPAC name is butyl 4,4,4-trichlorobutanoate.

Molecular Properties

Compound Namebutyl 4,4,4-trichlorobutanoate
PubChem CID11021229
Molecular FormulaC8H13Cl3O2
Molecular Weight247.55 g/mol
Exact Mass246.00
IUPAC Namebutyl 4,4,4-trichlorobutanoate
SMILESCCCCOC(=O)CCC(Cl)(Cl)Cl
InChIInChI=1S/C8H13Cl3O2/c1-2-3-6-13-7(12)4-5-8(9,10)11/h2-6H2,1H3
InChIKeyQPWIMCQRNPOUEI-UHFFFAOYSA-N
XLogP3.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.55
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4,4,4-trichlorobutanoate?
The IUPAC name of butyl 4,4,4-trichlorobutanoate (CID 11021229) is butyl 4,4,4-trichlorobutanoate.
What is the SMILES notation for butyl 4,4,4-trichlorobutanoate?
The canonical SMILES for butyl 4,4,4-trichlorobutanoate is CCCCOC(=O)CCC(Cl)(Cl)Cl.
What is the InChIKey of butyl 4,4,4-trichlorobutanoate?
The InChIKey is QPWIMCQRNPOUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13Cl3O2/c1-2-3-6-13-7(12)4-5-8(9,10)11/h2-6H2,1H3.
What are the key properties of butyl 4,4,4-trichlorobutanoate?
butyl 4,4,4-trichlorobutanoate has a molecular weight of 247.55 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4,4,4-trichlorobutanoate is sourced from PubChem (CID 11021229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).