methyl 4,4,5,6-tetrachlorohexanoate

C7H10Cl4O2 — CID 101280417

IUPACmethyl 4,4,5,6-tetrachlorohexanoate
SMILESCOC(=O)CCC(Cl)(Cl)C(Cl)CCl
InChIInChI=1S/C7H10Cl4O2/c1-13-6(12)2-3-7(10,11)5(9)4-8/h5H,2-4H2,1H3
InChIKeyIPEKPJOTZAUBMT-UHFFFAOYSA-N
MW267.97 g/mol
LogP2.96
Rot. Bonds5

About methyl 4,4,5,6-tetrachlorohexanoate

methyl 4,4,5,6-tetrachlorohexanoate (PubChem CID 101280417) has the molecular formula C7H10Cl4O2 and a molecular weight of 267.97 g/mol. Its IUPAC name is methyl 4,4,5,6-tetrachlorohexanoate.

Molecular Properties

Compound Namemethyl 4,4,5,6-tetrachlorohexanoate
PubChem CID101280417
Molecular FormulaC7H10Cl4O2
Molecular Weight267.97 g/mol
Exact Mass265.94
IUPAC Namemethyl 4,4,5,6-tetrachlorohexanoate
SMILESCOC(=O)CCC(Cl)(Cl)C(Cl)CCl
InChIInChI=1S/C7H10Cl4O2/c1-13-6(12)2-3-7(10,11)5(9)4-8/h5H,2-4H2,1H3
InChIKeyIPEKPJOTZAUBMT-UHFFFAOYSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.97
LogP ≤ 52.96
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 4,4,6-trichlorohexanoate
CID 12778581
methyl 5-bromo-4-chloro-4,5,5-trifluoropentanoate
CID 51342036
1-chloro-2-methylpropane;dimethyl propanedioate
CID 174722202
methyl 4-chloro(111C)butanoate
CID 11579134
(2-methoxy-2-oxoethyl) 4,4,4-trichlorobutanoate
CID 174612950
dimethyl 3,4,4-trimethylheptanedioate
CID 121007817
methyl acetate;methyl 4,4-dimethylpentanoate
CID 160958689
methyl 4-(dimethylamino)-4-methylpentanoate
CID 166717066
CID 59259624
CID 59259624
methyl 4,4-difluoro-6-methylheptanoate
CID 59459061
dimethyl 2-bromo-2-(bromomethyl)pentanedioate
CID 10359378
CID 21116316
CID 21116316

Frequently Asked Questions

What is the IUPAC name of methyl 4,4,5,6-tetrachlorohexanoate?
The IUPAC name of methyl 4,4,5,6-tetrachlorohexanoate (CID 101280417) is methyl 4,4,5,6-tetrachlorohexanoate.
What is the SMILES notation for methyl 4,4,5,6-tetrachlorohexanoate?
The canonical SMILES for methyl 4,4,5,6-tetrachlorohexanoate is COC(=O)CCC(Cl)(Cl)C(Cl)CCl.
What is the InChIKey of methyl 4,4,5,6-tetrachlorohexanoate?
The InChIKey is IPEKPJOTZAUBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10Cl4O2/c1-13-6(12)2-3-7(10,11)5(9)4-8/h5H,2-4H2,1H3.
What are the key properties of methyl 4,4,5,6-tetrachlorohexanoate?
methyl 4,4,5,6-tetrachlorohexanoate has a molecular weight of 267.97 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,5,6-tetrachlorohexanoate is sourced from PubChem (CID 101280417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).