ethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate

C14H19ClO2 — CID 117047943

IUPACethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate
SMILESCCOC(=O)C(C)(c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C14H19ClO2/c1-5-17-13(16)14(4,10(2)3)11-6-8-12(15)9-7-11/h6-10H,5H2,1-4H3
InChIKeyXBKGJVBCQZYBKB-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.82
Rot. Bonds4

About ethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate

ethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate (PubChem CID 117047943) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate
PubChem CID117047943
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Nameethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate
SMILESCCOC(=O)C(C)(c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C14H19ClO2/c1-5-17-13(16)14(4,10(2)3)11-6-8-12(15)9-7-11/h6-10H,5H2,1-4H3
InChIKeyXBKGJVBCQZYBKB-UHFFFAOYSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2,3-dimethyl-2-(4-methylphenyl)butanoate
CID 117047921
ethyl 2-(3-chlorophenyl)-2,3-dimethylbutanoate
CID 117047944
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 160629016
2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpentanoic acid
CID 103974743
triethyl (2R)-2-(4-chlorophenyl)propane-1,1,1-tricarboxylate
CID 11559746
ethyl 3-amino-2-(4-chlorophenyl)-2-hydroxypropanoate
CID 85373846
ethyl 2-(2,4-difluorophenyl)-2,3-dimethylbutanoate
CID 117047913
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
ethyl 2-(4-chlorophenyl)-2-methoxy-2-phenylacetate
CID 54148277
ethyl 3-(4-chlorophenyl)-3-(diethylamino)butanoate
CID 64539061
2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid
CID 103974766

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate?
The IUPAC name of ethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate (CID 117047943) is ethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate is CCOC(=O)C(C)(c1ccc(Cl)cc1)C(C)C.
What is the InChIKey of ethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate?
The InChIKey is XBKGJVBCQZYBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-5-17-13(16)14(4,10(2)3)11-6-8-12(15)9-7-11/h6-10H,5H2,1-4H3.
What are the key properties of ethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate?
ethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate has a molecular weight of 254.76 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate is sourced from PubChem (CID 117047943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).