methyl 2-(chloromethyl)-3-methoxy-2-methylpropanoate

C7H13ClO3 — CID 14093553

IUPACmethyl 2-(chloromethyl)-3-methoxy-2-methylpropanoate
SMILESCOCC(C)(CCl)C(=O)OC
InChIInChI=1S/C7H13ClO3/c1-7(4-8,5-10-2)6(9)11-3/h4-5H2,1-3H3
InChIKeyGKOIETRZNJJRJU-UHFFFAOYSA-N
MW180.63 g/mol
LogP1.05
Rot. Bonds4

About methyl 2-(chloromethyl)-3-methoxy-2-methylpropanoate

methyl 2-(chloromethyl)-3-methoxy-2-methylpropanoate (PubChem CID 14093553) has the molecular formula C7H13ClO3 and a molecular weight of 180.63 g/mol. Its IUPAC name is methyl 2-(chloromethyl)-3-methoxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-(chloromethyl)-3-methoxy-2-methylpropanoate
PubChem CID14093553
Molecular FormulaC7H13ClO3
Molecular Weight180.63 g/mol
Exact Mass180.06
IUPAC Namemethyl 2-(chloromethyl)-3-methoxy-2-methylpropanoate
SMILESCOCC(C)(CCl)C(=O)OC
InChIInChI=1S/C7H13ClO3/c1-7(4-8,5-10-2)6(9)11-3/h4-5H2,1-3H3
InChIKeyGKOIETRZNJJRJU-UHFFFAOYSA-N
XLogP1.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.63
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-(chloromethyl)-3-methoxy-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-tert-butyl-2-(methoxymethyl)-3,3-dimethylbutanoate
CID 87162780
methyl (2R)-2-amino-3-methoxy-2-methylpropanoate
CID 45086680
methyl 2,2-difluoro-3-methoxypropanoate
CID 2769543
dimethyl 2-(chloromethyl)-2-fluoropropanedioate
CID 118607733
chloromethyl 3-methoxy-2,2-dimethylpropanoate
CID 14459693
2-[[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-(2-carboxy-3-methoxy-2-methylpropyl)peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxymethyl]-3-methoxy-2-methylpropanoic acid
CID 58114775
methyl (2R)-2-(methoxymethyl)-2-methyl-3-trityloxypropanoate
CID 124849278
methyl 2-(chloroamino)-3-hydroxy-2-methylpropanoate
CID 59377336
3-chloro-2-(chloromethyl)-N,2-dimethylpropanamide
CID 137333173
methyl 3-chloro-2-(2,3-dichloro-2-methylpropanoyl)oxy-2-methylpropanoate
CID 23272839
tert-butyl 2-(chloromethyl)-2-methylbutanoate
CID 158378960
2-(methoxymethyl)-2-methylpentanoic acid
CID 23056513

Frequently Asked Questions

What is the IUPAC name of methyl 2-(chloromethyl)-3-methoxy-2-methylpropanoate?
The IUPAC name of methyl 2-(chloromethyl)-3-methoxy-2-methylpropanoate (CID 14093553) is methyl 2-(chloromethyl)-3-methoxy-2-methylpropanoate.
What is the SMILES notation for methyl 2-(chloromethyl)-3-methoxy-2-methylpropanoate?
The canonical SMILES for methyl 2-(chloromethyl)-3-methoxy-2-methylpropanoate is COCC(C)(CCl)C(=O)OC.
What is the InChIKey of methyl 2-(chloromethyl)-3-methoxy-2-methylpropanoate?
The InChIKey is GKOIETRZNJJRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO3/c1-7(4-8,5-10-2)6(9)11-3/h4-5H2,1-3H3.
What are the key properties of methyl 2-(chloromethyl)-3-methoxy-2-methylpropanoate?
methyl 2-(chloromethyl)-3-methoxy-2-methylpropanoate has a molecular weight of 180.63 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(chloromethyl)-3-methoxy-2-methylpropanoate is sourced from PubChem (CID 14093553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).