methyl 2,2,5-trichlorohexanoate

C7H11Cl3O2 — CID 101280352

IUPACmethyl 2,2,5-trichlorohexanoate
SMILESCOC(=O)C(Cl)(Cl)CCC(C)Cl
InChIInChI=1S/C7H11Cl3O2/c1-5(8)3-4-7(9,10)6(11)12-2/h5H,3-4H2,1-2H3
InChIKeyQHFRBECMILKUCI-UHFFFAOYSA-N
MW233.52 g/mol
LogP2.74
Rot. Bonds4

About methyl 2,2,5-trichlorohexanoate

methyl 2,2,5-trichlorohexanoate (PubChem CID 101280352) has the molecular formula C7H11Cl3O2 and a molecular weight of 233.52 g/mol. Its IUPAC name is methyl 2,2,5-trichlorohexanoate.

Molecular Properties

Compound Namemethyl 2,2,5-trichlorohexanoate
PubChem CID101280352
Molecular FormulaC7H11Cl3O2
Molecular Weight233.52 g/mol
Exact Mass231.98
IUPAC Namemethyl 2,2,5-trichlorohexanoate
SMILESCOC(=O)C(Cl)(Cl)CCC(C)Cl
InChIInChI=1S/C7H11Cl3O2/c1-5(8)3-4-7(9,10)6(11)12-2/h5H,3-4H2,1-2H3
InChIKeyQHFRBECMILKUCI-UHFFFAOYSA-N
XLogP2.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.52
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 19962415
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methyl 6-chloroheptanoate
CID 11423919
carbonic acid;3-chloro-1-methoxybutane
CID 86749865
dimethyl 2-(4-methylpentyl)-2-(2-methylpropyl)propanedioate
CID 139692173
dimethyl 2-(3-methylbutyl)-2-(4-methylpentyl)propanedioate
CID 139692191
methyl (3S)-2,2-dichloro-3-hydroxyhexanoate
CID 12034294
methyl 2-hydroxy-2-(1-hydroxyethyl)pentanoate
CID 123296265
[(2S,5S)-5-chlorohexan-2-yl] 2,2-dimethylpropanoate
CID 102352469
methyl (2R,3R)-2,3-dichloro-3-fluoro-2-methylpropanoate
CID 12587002
2,6-dichloro-2,3,3-trimethylheptane
CID 89224094

Frequently Asked Questions

What is the IUPAC name of methyl 2,2,5-trichlorohexanoate?
The IUPAC name of methyl 2,2,5-trichlorohexanoate (CID 101280352) is methyl 2,2,5-trichlorohexanoate.
What is the SMILES notation for methyl 2,2,5-trichlorohexanoate?
The canonical SMILES for methyl 2,2,5-trichlorohexanoate is COC(=O)C(Cl)(Cl)CCC(C)Cl.
What is the InChIKey of methyl 2,2,5-trichlorohexanoate?
The InChIKey is QHFRBECMILKUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11Cl3O2/c1-5(8)3-4-7(9,10)6(11)12-2/h5H,3-4H2,1-2H3.
What are the key properties of methyl 2,2,5-trichlorohexanoate?
methyl 2,2,5-trichlorohexanoate has a molecular weight of 233.52 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,5-trichlorohexanoate is sourced from PubChem (CID 101280352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).