ethyl 2,2,4-trichlorooctanoate

C10H17Cl3O2 — CID 14970938

IUPACethyl 2,2,4-trichlorooctanoate
SMILESCCCCC(Cl)CC(Cl)(Cl)C(=O)OCC
InChIInChI=1S/C10H17Cl3O2/c1-3-5-6-8(11)7-10(12,13)9(14)15-4-2/h8H,3-7H2,1-2H3
InChIKeyDGXCDSFBOQVBGX-UHFFFAOYSA-N
MW275.60 g/mol
LogP3.91
Rot. Bonds7

About ethyl 2,2,4-trichlorooctanoate

ethyl 2,2,4-trichlorooctanoate (PubChem CID 14970938) has the molecular formula C10H17Cl3O2 and a molecular weight of 275.60 g/mol. Its IUPAC name is ethyl 2,2,4-trichlorooctanoate.

Molecular Properties

Compound Nameethyl 2,2,4-trichlorooctanoate
PubChem CID14970938
Molecular FormulaC10H17Cl3O2
Molecular Weight275.60 g/mol
Exact Mass274.03
IUPAC Nameethyl 2,2,4-trichlorooctanoate
SMILESCCCCC(Cl)CC(Cl)(Cl)C(=O)OCC
InChIInChI=1S/C10H17Cl3O2/c1-3-5-6-8(11)7-10(12,13)9(14)15-4-2/h8H,3-7H2,1-2H3
InChIKeyDGXCDSFBOQVBGX-UHFFFAOYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.60
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,4-trichlorooctanoate?
The IUPAC name of ethyl 2,2,4-trichlorooctanoate (CID 14970938) is ethyl 2,2,4-trichlorooctanoate.
What is the SMILES notation for ethyl 2,2,4-trichlorooctanoate?
The canonical SMILES for ethyl 2,2,4-trichlorooctanoate is CCCCC(Cl)CC(Cl)(Cl)C(=O)OCC.
What is the InChIKey of ethyl 2,2,4-trichlorooctanoate?
The InChIKey is DGXCDSFBOQVBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17Cl3O2/c1-3-5-6-8(11)7-10(12,13)9(14)15-4-2/h8H,3-7H2,1-2H3.
What are the key properties of ethyl 2,2,4-trichlorooctanoate?
ethyl 2,2,4-trichlorooctanoate has a molecular weight of 275.60 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,4-trichlorooctanoate is sourced from PubChem (CID 14970938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).