methyl 3-chloro-2-methoxybutanoate

C6H11ClO3 — CID 12641665

IUPACmethyl 3-chloro-2-methoxybutanoate
SMILESCOC(=O)C(OC)C(C)Cl
InChIInChI=1S/C6H11ClO3/c1-4(7)5(9-2)6(8)10-3/h4-5H,1-3H3
InChIKeyGTNNZCBOHIWDDN-UHFFFAOYSA-N
MW166.60 g/mol
LogP0.80
Rot. Bonds3

About methyl 3-chloro-2-methoxybutanoate

methyl 3-chloro-2-methoxybutanoate (PubChem CID 12641665) has the molecular formula C6H11ClO3 and a molecular weight of 166.60 g/mol. Its IUPAC name is methyl 3-chloro-2-methoxybutanoate.

Molecular Properties

Compound Namemethyl 3-chloro-2-methoxybutanoate
PubChem CID12641665
Molecular FormulaC6H11ClO3
Molecular Weight166.60 g/mol
Exact Mass166.04
IUPAC Namemethyl 3-chloro-2-methoxybutanoate
SMILESCOC(=O)C(OC)C(C)Cl
InChIInChI=1S/C6H11ClO3/c1-4(7)5(9-2)6(8)10-3/h4-5H,1-3H3
InChIKeyGTNNZCBOHIWDDN-UHFFFAOYSA-N
XLogP0.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.60
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-chloro-2-methoxypropanoate
CID 12641664
6-Chloromethyl-3-methyl-1,4-dioxan-2-one
CID 12066318
methyl (2R,3R)-3-chloro-2-methoxybutanoate
CID 12641667
4-Chloro-4-fluoro-2-ethoxy-butanoic acid ethyl ester
CID 121234721
Methyl 3-chloro-2-fluoro-2-methoxypropanoate
CID 129921305
Methyl 3-chloro-2-methoxy-2-methylpropanoate
CID 15697943
Methyl 2-acetoxy-3-chloropropanoate
CID 15736575
2-(2-Chloroethoxy)butanoic acid
CID 17800561
Ethyl 2-(2-chloroethoxy)propanoate
CID 19349346
Sodium 2-chloro-2-ethoxybutanoate
CID 23717816
Methyl 3-chloro-2-ethoxypropanoate
CID 55301532
Methyl 4-chloro-2-methoxybutanoate
CID 55302775

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-methoxybutanoate?
The IUPAC name of methyl 3-chloro-2-methoxybutanoate (CID 12641665) is methyl 3-chloro-2-methoxybutanoate.
What is the SMILES notation for methyl 3-chloro-2-methoxybutanoate?
The canonical SMILES for methyl 3-chloro-2-methoxybutanoate is COC(=O)C(OC)C(C)Cl.
What is the InChIKey of methyl 3-chloro-2-methoxybutanoate?
The InChIKey is GTNNZCBOHIWDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO3/c1-4(7)5(9-2)6(8)10-3/h4-5H,1-3H3.
What are the key properties of methyl 3-chloro-2-methoxybutanoate?
methyl 3-chloro-2-methoxybutanoate has a molecular weight of 166.60 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-methoxybutanoate is sourced from PubChem (CID 12641665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).