methyl 3-(4-chloro-3,5-dimethylphenoxy)-2,2-dimethylpropanoate

C14H19ClO3 — CID 79623048

IUPACmethyl 3-(4-chloro-3,5-dimethylphenoxy)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C14H19ClO3/c1-9-6-11(7-10(2)12(9)15)18-8-14(3,4)13(16)17-5/h6-7H,8H2,1-5H3
InChIKeyOXSMXCYBWYWBJK-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.53
Rot. Bonds4

About methyl 3-(4-chloro-3,5-dimethylphenoxy)-2,2-dimethylpropanoate

methyl 3-(4-chloro-3,5-dimethylphenoxy)-2,2-dimethylpropanoate (PubChem CID 79623048) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is methyl 3-(4-chloro-3,5-dimethylphenoxy)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-chloro-3,5-dimethylphenoxy)-2,2-dimethylpropanoate
PubChem CID79623048
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Namemethyl 3-(4-chloro-3,5-dimethylphenoxy)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C14H19ClO3/c1-9-6-11(7-10(2)12(9)15)18-8-14(3,4)13(16)17-5/h6-7H,8H2,1-5H3
InChIKeyOXSMXCYBWYWBJK-UHFFFAOYSA-N
XLogP3.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(2-chloro-4-methylphenoxy)-2,2-dimethylpropanoate
CID 79622455
1-(4-chloro-3,5-dimethylphenoxy)-3-methoxypropan-2-one
CID 107508114
2-(4-chloro-3,5-dimethylphenoxy)-N-(2,4,6-trimethylphenyl)acetamide
CID 873694
methyl 3-(3,4-difluorophenoxy)-2,2-dimethylpropanoate
CID 79622618
(4-chloro-3,5-dimethylphenyl) 2-(4-chloro-3,5-dimethylphenoxy)acetate
CID 19170867
1-(4-chloro-3,5-dimethylphenoxy)-3-(ethylamino)-2-methylpropan-2-ol
CID 66336408
methyl 3-(4-cyano-2,6-dimethylphenoxy)-2,2-dimethylpropanoate
CID 79622459
1-(4-chloro-3,5-dimethylphenoxy)-3-methylbutan-2-one
CID 78949200
methyl 3-(2-chloro-4-fluorophenoxy)-2,2-dimethylpropanoate
CID 79622181
methyl 2-(4-chloro-3,5-dimethylphenoxy)ethanimidate
CID 82288111
N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2-ethoxyacetohydrazide
CID 17140821
methyl 2,2-dimethyl-3-[3-(methylaminomethyl)phenoxy]propanoate
CID 79629983

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloro-3,5-dimethylphenoxy)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(4-chloro-3,5-dimethylphenoxy)-2,2-dimethylpropanoate (CID 79623048) is methyl 3-(4-chloro-3,5-dimethylphenoxy)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(4-chloro-3,5-dimethylphenoxy)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(4-chloro-3,5-dimethylphenoxy)-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of methyl 3-(4-chloro-3,5-dimethylphenoxy)-2,2-dimethylpropanoate?
The InChIKey is OXSMXCYBWYWBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-9-6-11(7-10(2)12(9)15)18-8-14(3,4)13(16)17-5/h6-7H,8H2,1-5H3.
What are the key properties of methyl 3-(4-chloro-3,5-dimethylphenoxy)-2,2-dimethylpropanoate?
methyl 3-(4-chloro-3,5-dimethylphenoxy)-2,2-dimethylpropanoate has a molecular weight of 270.76 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chloro-3,5-dimethylphenoxy)-2,2-dimethylpropanoate is sourced from PubChem (CID 79623048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).