methyl 4-iodo-3-methylbutanoate

C6H11IO2 — CID 59650925

IUPACmethyl 4-iodo-3-methylbutanoate
SMILESCOC(=O)CC(C)CI
InChIInChI=1S/C6H11IO2/c1-5(4-7)3-6(8)9-2/h5H,3-4H2,1-2H3
InChIKeyGTAQNWMOSZBMDT-UHFFFAOYSA-N
MW242.06 g/mol
LogP1.62
Rot. Bonds3

About methyl 4-iodo-3-methylbutanoate

methyl 4-iodo-3-methylbutanoate (PubChem CID 59650925) has the molecular formula C6H11IO2 and a molecular weight of 242.06 g/mol. Its IUPAC name is methyl 4-iodo-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 4-iodo-3-methylbutanoate
PubChem CID59650925
Molecular FormulaC6H11IO2
Molecular Weight242.06 g/mol
Exact Mass241.98
IUPAC Namemethyl 4-iodo-3-methylbutanoate
SMILESCOC(=O)CC(C)CI
InChIInChI=1S/C6H11IO2/c1-5(4-7)3-6(8)9-2/h5H,3-4H2,1-2H3
InChIKeyGTAQNWMOSZBMDT-UHFFFAOYSA-N
XLogP1.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.06
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-iodo-3-methylpentanoate
CID 19767765
methyl 3-methyl-5-oxohexanoate
CID 13198405
methyl (3S)-5-chloro-3-methyl-5-oxopentanoate
CID 86665257
methyl 5-methoxy-3-methyl-5-sulfanylidenepentanoate
CID 53471938
methyl 3,4-dimethylpentanoate
CID 554058
methyl 4-cyano-3-methylbutanoate
CID 83479099
azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492
methyl 3-methyl-6-oxohexanoate
CID 11194469
methyl 4-(tert-butylamino)-3-methylbutanoate
CID 13402644
methyl 3-methylnonadecanoate
CID 71374081
dimethyl 3-methylnonadecanedioate
CID 89439795
methyl 3-methylhept-6-enoate
CID 19865945

Frequently Asked Questions

What is the IUPAC name of methyl 4-iodo-3-methylbutanoate?
The IUPAC name of methyl 4-iodo-3-methylbutanoate (CID 59650925) is methyl 4-iodo-3-methylbutanoate.
What is the SMILES notation for methyl 4-iodo-3-methylbutanoate?
The canonical SMILES for methyl 4-iodo-3-methylbutanoate is COC(=O)CC(C)CI.
What is the InChIKey of methyl 4-iodo-3-methylbutanoate?
The InChIKey is GTAQNWMOSZBMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11IO2/c1-5(4-7)3-6(8)9-2/h5H,3-4H2,1-2H3.
What are the key properties of methyl 4-iodo-3-methylbutanoate?
methyl 4-iodo-3-methylbutanoate has a molecular weight of 242.06 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-iodo-3-methylbutanoate is sourced from PubChem (CID 59650925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).