ethyl 2-(4-chlorophenoxy)-2-methylpropanoate

C12H15ClO3 — CID 2796

IUPACethyl 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3
InChIKeyKNHUKKLJHYUCFP-UHFFFAOYSA-N
MW242.70 g/mol
LogP3.06
Rot. Bonds4

About ethyl 2-(4-chlorophenoxy)-2-methylpropanoate

ethyl 2-(4-chlorophenoxy)-2-methylpropanoate (PubChem CID 2796) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenoxy)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenoxy)-2-methylpropanoate
PubChem CID2796
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Nameethyl 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3
InChIKeyKNHUKKLJHYUCFP-UHFFFAOYSA-N
XLogP3.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Mecoprop
CID 7153
(2,4-Dichlorophenoxy)Acetic Acid
CID 1486
(4-chloro-2-Methylphenoxy)acetic acid
CID 7204
2,4-D n-butyl ester
CID 7206
Clofibric Acid
CID 2797
2,4-D-sodium
CID 23676704
Dichlorprop
CID 8427
(4-Chlorophenoxy)acetic acid
CID 26229
(+-)-2-(3-Chlorophenoxy)propionic acid
CID 7542
2-Ethylhexyl (2,4-dichlorophenoxy)acetate
CID 61286
2,4-D Isopropyl Ester
CID 7173
Butoxyethanol ester of 2,4-dichlorophenoxyacetic acid
CID 16002

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenoxy)-2-methylpropanoate?
The IUPAC name of ethyl 2-(4-chlorophenoxy)-2-methylpropanoate (CID 2796) is ethyl 2-(4-chlorophenoxy)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(4-chlorophenoxy)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(4-chlorophenoxy)-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-(4-chlorophenoxy)-2-methylpropanoate?
The InChIKey is KNHUKKLJHYUCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 2-(4-chlorophenoxy)-2-methylpropanoate?
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate has a molecular weight of 242.70 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenoxy)-2-methylpropanoate is sourced from PubChem (CID 2796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).