methyl 3-chloro-2-(2,3-dichloro-2-methylpropanoyl)oxy-2-methylpropanoate

C9H13Cl3O4 — CID 23272839

IUPACmethyl 3-chloro-2-(2,3-dichloro-2-methylpropanoyl)oxy-2-methylpropanoate
SMILESCOC(=O)C(C)(CCl)OC(=O)C(C)(Cl)CCl
InChIInChI=1S/C9H13Cl3O4/c1-8(12,4-10)6(13)16-9(2,5-11)7(14)15-3/h4-5H2,1-3H3
InChIKeyJYUKCYILYFADEL-UHFFFAOYSA-N
MW291.56 g/mol
LogP1.94
Rot. Bonds5

About methyl 3-chloro-2-(2,3-dichloro-2-methylpropanoyl)oxy-2-methylpropanoate

methyl 3-chloro-2-(2,3-dichloro-2-methylpropanoyl)oxy-2-methylpropanoate (PubChem CID 23272839) has the molecular formula C9H13Cl3O4 and a molecular weight of 291.56 g/mol. Its IUPAC name is methyl 3-chloro-2-(2,3-dichloro-2-methylpropanoyl)oxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-chloro-2-(2,3-dichloro-2-methylpropanoyl)oxy-2-methylpropanoate
PubChem CID23272839
Molecular FormulaC9H13Cl3O4
Molecular Weight291.56 g/mol
Exact Mass289.99
IUPAC Namemethyl 3-chloro-2-(2,3-dichloro-2-methylpropanoyl)oxy-2-methylpropanoate
SMILESCOC(=O)C(C)(CCl)OC(=O)C(C)(Cl)CCl
InChIInChI=1S/C9H13Cl3O4/c1-8(12,4-10)6(13)16-9(2,5-11)7(14)15-3/h4-5H2,1-3H3
InChIKeyJYUKCYILYFADEL-UHFFFAOYSA-N
XLogP1.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.56
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,4,4-trichloro-2-methylbutanoate
CID 10584979
methyl 2-(chloromethyl)-3-methoxy-2-methylpropanoate
CID 14093553
methyl 2-acetyloxy-2,4-dimethylpentanoate
CID 166684864
dimethyl 2-(chloromethyl)-2-fluoropropanedioate
CID 118607733
methyl 2-bromo-2-chloropropanoate
CID 11052670
propan-2-one;1,1,1,2-tetrachloroethane
CID 19428789
methyl (2R)-2-ethyl-2,3-dimethylbutanoate
CID 118967887
methyl (2R,3R)-2,3-dichloro-3-fluoro-2-methylpropanoate
CID 12587002
methyl 2-chloro-2-methyldodecanoate
CID 14293501
1,1,2-trichloroethyl 2,2-dibromopropanoate
CID 87184410
dimethyl 2,2-di(propan-2-yl)propanedioate
CID 22899345
methyl 2-methoxy-2,3-dimethylbutanoate
CID 59972485

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-(2,3-dichloro-2-methylpropanoyl)oxy-2-methylpropanoate?
The IUPAC name of methyl 3-chloro-2-(2,3-dichloro-2-methylpropanoyl)oxy-2-methylpropanoate (CID 23272839) is methyl 3-chloro-2-(2,3-dichloro-2-methylpropanoyl)oxy-2-methylpropanoate.
What is the SMILES notation for methyl 3-chloro-2-(2,3-dichloro-2-methylpropanoyl)oxy-2-methylpropanoate?
The canonical SMILES for methyl 3-chloro-2-(2,3-dichloro-2-methylpropanoyl)oxy-2-methylpropanoate is COC(=O)C(C)(CCl)OC(=O)C(C)(Cl)CCl.
What is the InChIKey of methyl 3-chloro-2-(2,3-dichloro-2-methylpropanoyl)oxy-2-methylpropanoate?
The InChIKey is JYUKCYILYFADEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl3O4/c1-8(12,4-10)6(13)16-9(2,5-11)7(14)15-3/h4-5H2,1-3H3.
What are the key properties of methyl 3-chloro-2-(2,3-dichloro-2-methylpropanoyl)oxy-2-methylpropanoate?
methyl 3-chloro-2-(2,3-dichloro-2-methylpropanoyl)oxy-2-methylpropanoate has a molecular weight of 291.56 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-(2,3-dichloro-2-methylpropanoyl)oxy-2-methylpropanoate is sourced from PubChem (CID 23272839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).