ethyl 2,2,4-trichloro-5-oxohexanoate

C8H11Cl3O3 — CID 139270334

IUPACethyl 2,2,4-trichloro-5-oxohexanoate
SMILESCCOC(=O)C(Cl)(Cl)CC(Cl)C(C)=O
InChIInChI=1S/C8H11Cl3O3/c1-3-14-7(13)8(10,11)4-6(9)5(2)12/h6H,3-4H2,1-2H3
InChIKeyRIKGTJGOYZCTRP-UHFFFAOYSA-N
MW261.53 g/mol
LogP2.31
Rot. Bonds5

About ethyl 2,2,4-trichloro-5-oxohexanoate

ethyl 2,2,4-trichloro-5-oxohexanoate (PubChem CID 139270334) has the molecular formula C8H11Cl3O3 and a molecular weight of 261.53 g/mol. Its IUPAC name is ethyl 2,2,4-trichloro-5-oxohexanoate.

Molecular Properties

Compound Nameethyl 2,2,4-trichloro-5-oxohexanoate
PubChem CID139270334
Molecular FormulaC8H11Cl3O3
Molecular Weight261.53 g/mol
Exact Mass259.98
IUPAC Nameethyl 2,2,4-trichloro-5-oxohexanoate
SMILESCCOC(=O)C(Cl)(Cl)CC(Cl)C(C)=O
InChIInChI=1S/C8H11Cl3O3/c1-3-14-7(13)8(10,11)4-6(9)5(2)12/h6H,3-4H2,1-2H3
InChIKeyRIKGTJGOYZCTRP-UHFFFAOYSA-N
XLogP2.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.53
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,4-trichloro-5-oxohexanoate?
The IUPAC name of ethyl 2,2,4-trichloro-5-oxohexanoate (CID 139270334) is ethyl 2,2,4-trichloro-5-oxohexanoate.
What is the SMILES notation for ethyl 2,2,4-trichloro-5-oxohexanoate?
The canonical SMILES for ethyl 2,2,4-trichloro-5-oxohexanoate is CCOC(=O)C(Cl)(Cl)CC(Cl)C(C)=O.
What is the InChIKey of ethyl 2,2,4-trichloro-5-oxohexanoate?
The InChIKey is RIKGTJGOYZCTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl3O3/c1-3-14-7(13)8(10,11)4-6(9)5(2)12/h6H,3-4H2,1-2H3.
What are the key properties of ethyl 2,2,4-trichloro-5-oxohexanoate?
ethyl 2,2,4-trichloro-5-oxohexanoate has a molecular weight of 261.53 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,4-trichloro-5-oxohexanoate is sourced from PubChem (CID 139270334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).