ethyl 2-chloro-2-methyl-3-phenoxypropanoate

C12H15ClO3 — CID 23615645

IUPACethyl 2-chloro-2-methyl-3-phenoxypropanoate
SMILESCCOC(=O)C(C)(Cl)COc1ccccc1
InChIInChI=1S/C12H15ClO3/c1-3-15-11(14)12(2,13)9-16-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3
InChIKeyVFCIGXTVNQOKFH-UHFFFAOYSA-N
MW242.70 g/mol
LogP2.63
Rot. Bonds5

About ethyl 2-chloro-2-methyl-3-phenoxypropanoate

ethyl 2-chloro-2-methyl-3-phenoxypropanoate (PubChem CID 23615645) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is ethyl 2-chloro-2-methyl-3-phenoxypropanoate.

Molecular Properties

Compound Nameethyl 2-chloro-2-methyl-3-phenoxypropanoate
PubChem CID23615645
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Nameethyl 2-chloro-2-methyl-3-phenoxypropanoate
SMILESCCOC(=O)C(C)(Cl)COc1ccccc1
InChIInChI=1S/C12H15ClO3/c1-3-15-11(14)12(2,13)9-16-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3
InChIKeyVFCIGXTVNQOKFH-UHFFFAOYSA-N
XLogP2.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-phenoxypropanoyl chloride
CID 82040727
ethyl 2,2-difluoro-5-phenoxypentanoate
CID 163363293
ethyl 2-methyl-2-[4-(phenoxymethyl)phenoxy]propanoate
CID 154100490
2,2-dimethyl-3-phenoxypropanehydrazide
CID 79626313
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
ethyl 2-phenoxy-2,2-diphenylacetate
CID 134961459
ethyl 2-(3-ethoxyphenyl)-2-phenylpropanoate
CID 140570358
ethane;ethyl 2-methyl-2-phenoxypropanoate;phenol
CID 159600538
2-chloroacetic acid;ethoxybenzene
CID 174963019
2-methyl-3-phenoxy-2-phenylpropanoic acid
CID 174875676
ethyl 4-oxo-5-phenoxypentanoate
CID 66322532
chloromethane;2-phenoxyacetic acid
CID 157255542

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-2-methyl-3-phenoxypropanoate?
The IUPAC name of ethyl 2-chloro-2-methyl-3-phenoxypropanoate (CID 23615645) is ethyl 2-chloro-2-methyl-3-phenoxypropanoate.
What is the SMILES notation for ethyl 2-chloro-2-methyl-3-phenoxypropanoate?
The canonical SMILES for ethyl 2-chloro-2-methyl-3-phenoxypropanoate is CCOC(=O)C(C)(Cl)COc1ccccc1.
What is the InChIKey of ethyl 2-chloro-2-methyl-3-phenoxypropanoate?
The InChIKey is VFCIGXTVNQOKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-3-15-11(14)12(2,13)9-16-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 2-chloro-2-methyl-3-phenoxypropanoate?
ethyl 2-chloro-2-methyl-3-phenoxypropanoate has a molecular weight of 242.70 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-2-methyl-3-phenoxypropanoate is sourced from PubChem (CID 23615645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).