dimethyl 2-[(4-chlorophenoxy)methyl]-2-methylpropanedioate

C13H15ClO5 — CID 66921686

IUPACdimethyl 2-[(4-chlorophenoxy)methyl]-2-methylpropanedioate
SMILESCOC(=O)C(C)(COc1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C13H15ClO5/c1-13(11(15)17-2,12(16)18-3)8-19-10-6-4-9(14)5-7-10/h4-7H,8H2,1-3H3
InChIKeyCKIROCHWGGTUJZ-UHFFFAOYSA-N
MW286.71 g/mol
LogP2.07
Rot. Bonds5

About dimethyl 2-[(4-chlorophenoxy)methyl]-2-methylpropanedioate

dimethyl 2-[(4-chlorophenoxy)methyl]-2-methylpropanedioate (PubChem CID 66921686) has the molecular formula C13H15ClO5 and a molecular weight of 286.71 g/mol. Its IUPAC name is dimethyl 2-[(4-chlorophenoxy)methyl]-2-methylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(4-chlorophenoxy)methyl]-2-methylpropanedioate
PubChem CID66921686
Molecular FormulaC13H15ClO5
Molecular Weight286.71 g/mol
Exact Mass286.06
IUPAC Namedimethyl 2-[(4-chlorophenoxy)methyl]-2-methylpropanedioate
SMILESCOC(=O)C(C)(COc1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C13H15ClO5/c1-13(11(15)17-2,12(16)18-3)8-19-10-6-4-9(14)5-7-10/h4-7H,8H2,1-3H3
InChIKeyCKIROCHWGGTUJZ-UHFFFAOYSA-N
XLogP2.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenoxy)-3-hydroxy-3-methylbutan-2-one
CID 58234227
3-[4-(4-chlorophenoxy)phenoxy]-2,2-dimethylpropanoic acid
CID 146594283
methyl 3-(3,4-difluorophenoxy)-2,2-dimethylpropanoate
CID 79622618
methyl 3-(4-chlorophenyl)-2-methyl-2-(methylsulfonyloxymethyl)-3-oxopropanoate
CID 19852270
methyl 3-[(4-chlorophenyl)methoxy]-2,2-dimethylpropanoate
CID 79622106
methyl (2S)-2-bromo-2-(4-chlorophenyl)propanoate
CID 97034672
methyl 2-chloro-2-(4-chlorophenyl)propanoate
CID 19781425
N-[4-(2-hydroxy-2-methylpropoxy)phenyl]acetamide
CID 60879910
N-[2-(4-chlorophenoxy)ethyl]-2,2-dimethylpropanamide
CID 56922590
2-(4-chlorophenoxy)-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65110229
methyl 3-[(4-chlorophenyl)methoxy]-2-hydroxy-2-methylpropanoate
CID 65127216
methyl 3-(4-chlorophenoxy)-2-methylpropanoate
CID 43537622

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4-chlorophenoxy)methyl]-2-methylpropanedioate?
The IUPAC name of dimethyl 2-[(4-chlorophenoxy)methyl]-2-methylpropanedioate (CID 66921686) is dimethyl 2-[(4-chlorophenoxy)methyl]-2-methylpropanedioate.
What is the SMILES notation for dimethyl 2-[(4-chlorophenoxy)methyl]-2-methylpropanedioate?
The canonical SMILES for dimethyl 2-[(4-chlorophenoxy)methyl]-2-methylpropanedioate is COC(=O)C(C)(COc1ccc(Cl)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(4-chlorophenoxy)methyl]-2-methylpropanedioate?
The InChIKey is CKIROCHWGGTUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO5/c1-13(11(15)17-2,12(16)18-3)8-19-10-6-4-9(14)5-7-10/h4-7H,8H2,1-3H3.
What are the key properties of dimethyl 2-[(4-chlorophenoxy)methyl]-2-methylpropanedioate?
dimethyl 2-[(4-chlorophenoxy)methyl]-2-methylpropanedioate has a molecular weight of 286.71 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4-chlorophenoxy)methyl]-2-methylpropanedioate is sourced from PubChem (CID 66921686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).