methyl 3-(2-chloro-4-methylphenoxy)-2,2-dimethylpropanoate

C13H17ClO3 — CID 79622455

IUPACmethyl 3-(2-chloro-4-methylphenoxy)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1ccc(C)cc1Cl
InChIInChI=1S/C13H17ClO3/c1-9-5-6-11(10(14)7-9)17-8-13(2,3)12(15)16-4/h5-7H,8H2,1-4H3
InChIKeySWLBGVVHIBYHSV-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.23
Rot. Bonds4

About methyl 3-(2-chloro-4-methylphenoxy)-2,2-dimethylpropanoate

methyl 3-(2-chloro-4-methylphenoxy)-2,2-dimethylpropanoate (PubChem CID 79622455) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is methyl 3-(2-chloro-4-methylphenoxy)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-chloro-4-methylphenoxy)-2,2-dimethylpropanoate
PubChem CID79622455
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Namemethyl 3-(2-chloro-4-methylphenoxy)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1ccc(C)cc1Cl
InChIInChI=1S/C13H17ClO3/c1-9-5-6-11(10(14)7-9)17-8-13(2,3)12(15)16-4/h5-7H,8H2,1-4H3
InChIKeySWLBGVVHIBYHSV-UHFFFAOYSA-N
XLogP3.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(2-chloro-4-fluorophenoxy)-2,2-dimethylpropanoate
CID 79622181
3-(2-methoxy-4-methylphenoxy)-2,2-dimethylpropanoic acid
CID 79016754
methyl 3-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpropanoate
CID 113302849
methyl 3-(4-chloro-3,5-dimethylphenoxy)-2,2-dimethylpropanoate
CID 79623048
methyl 3-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoate
CID 79624639
methyl 3-[2-(2-aminobutyl)-4-methylphenoxy]-2,2-dimethylpropanoate
CID 79621644
3-(2,4-dichlorophenoxy)-2,2-dimethylpropanamide
CID 82090673
2-(2-chloro-4-methylphenoxy)ethylcarbamic acid
CID 146277340
3-(2-bromo-4-methylphenoxy)-2,2-dimethylpropanoic acid
CID 20984394
ethyl 3-(2,5-dimethylphenoxy)-2,2-dimethylpropanoate
CID 146594255
methyl 3-[4-bromo-2-(hydroxymethyl)phenoxy]-2,2-dimethylpropanoate
CID 79624738
methyl 3-(5-amino-2-methoxyphenoxy)-2,2-dimethylpropanoate
CID 79622855

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloro-4-methylphenoxy)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(2-chloro-4-methylphenoxy)-2,2-dimethylpropanoate (CID 79622455) is methyl 3-(2-chloro-4-methylphenoxy)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(2-chloro-4-methylphenoxy)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(2-chloro-4-methylphenoxy)-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1ccc(C)cc1Cl.
What is the InChIKey of methyl 3-(2-chloro-4-methylphenoxy)-2,2-dimethylpropanoate?
The InChIKey is SWLBGVVHIBYHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-9-5-6-11(10(14)7-9)17-8-13(2,3)12(15)16-4/h5-7H,8H2,1-4H3.
What are the key properties of methyl 3-(2-chloro-4-methylphenoxy)-2,2-dimethylpropanoate?
methyl 3-(2-chloro-4-methylphenoxy)-2,2-dimethylpropanoate has a molecular weight of 256.73 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloro-4-methylphenoxy)-2,2-dimethylpropanoate is sourced from PubChem (CID 79622455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).