methyl 4,4,6-trichlorohexanoate

C7H11Cl3O2 — CID 12778581

IUPACmethyl 4,4,6-trichlorohexanoate
SMILESCOC(=O)CCC(Cl)(Cl)CCCl
InChIInChI=1S/C7H11Cl3O2/c1-12-6(11)2-3-7(9,10)4-5-8/h2-5H2,1H3
InChIKeyLDVMBRBFBYCQKU-UHFFFAOYSA-N
MW233.52 g/mol
LogP2.74
Rot. Bonds5

About methyl 4,4,6-trichlorohexanoate

methyl 4,4,6-trichlorohexanoate (PubChem CID 12778581) has the molecular formula C7H11Cl3O2 and a molecular weight of 233.52 g/mol. Its IUPAC name is methyl 4,4,6-trichlorohexanoate.

Molecular Properties

Compound Namemethyl 4,4,6-trichlorohexanoate
PubChem CID12778581
Molecular FormulaC7H11Cl3O2
Molecular Weight233.52 g/mol
Exact Mass231.98
IUPAC Namemethyl 4,4,6-trichlorohexanoate
SMILESCOC(=O)CCC(Cl)(Cl)CCCl
InChIInChI=1S/C7H11Cl3O2/c1-12-6(11)2-3-7(9,10)4-5-8/h2-5H2,1H3
InChIKeyLDVMBRBFBYCQKU-UHFFFAOYSA-N
XLogP2.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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

methyl 4,4,5,6-tetrachlorohexanoate
CID 101280417
methyl 4-chloro(111C)butanoate
CID 11579134
methyl 5-bromo-4-chloro-4,5,5-trifluoropentanoate
CID 51342036
methyl 3-chloropropanoate;sulfurous acid
CID 174657219
methyl 7-chloroheptanoate
CID 529989
(2-methoxy-2-oxoethyl) 4,4,4-trichlorobutanoate
CID 174612950
methyl 5-(dimethylamino)-4,4-difluoro-5-oxopentanoate
CID 10822287
methyl acetate;methyl 4,4-dimethylpentanoate
CID 160958689
methyl 4-(dimethylamino)-4-methylpentanoate
CID 166717066
methyl 4-hydroxy-4-hydroxysulfanylpentanoate
CID 137414269
methyl 7-chloro-5-oxoheptanoate
CID 14865794
dimethyl 4-but-1-en-2-yl-4-propanoylheptanedioate
CID 88961054

Frequently Asked Questions

What is the IUPAC name of methyl 4,4,6-trichlorohexanoate?
The IUPAC name of methyl 4,4,6-trichlorohexanoate (CID 12778581) is methyl 4,4,6-trichlorohexanoate.
What is the SMILES notation for methyl 4,4,6-trichlorohexanoate?
The canonical SMILES for methyl 4,4,6-trichlorohexanoate is COC(=O)CCC(Cl)(Cl)CCCl.
What is the InChIKey of methyl 4,4,6-trichlorohexanoate?
The InChIKey is LDVMBRBFBYCQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11Cl3O2/c1-12-6(11)2-3-7(9,10)4-5-8/h2-5H2,1H3.
What are the key properties of methyl 4,4,6-trichlorohexanoate?
methyl 4,4,6-trichlorohexanoate has a molecular weight of 233.52 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,6-trichlorohexanoate is sourced from PubChem (CID 12778581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).