2-chloroethyl 2-methyl-2-phenylpropanoate

C12H15ClO2 — CID 12842805

IUPAC2-chloroethyl 2-methyl-2-phenylpropanoate
SMILESCC(C)(C(=O)OCCCl)c1ccccc1
InChIInChI=1S/C12H15ClO2/c1-12(2,11(14)15-9-8-13)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyMGHIZPXPWJMCCX-UHFFFAOYSA-N
MW226.70 g/mol
LogP2.75
Rot. Bonds4

About 2-chloroethyl 2-methyl-2-phenylpropanoate

2-chloroethyl 2-methyl-2-phenylpropanoate (PubChem CID 12842805) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is 2-chloroethyl 2-methyl-2-phenylpropanoate.

Molecular Properties

Compound Name2-chloroethyl 2-methyl-2-phenylpropanoate
PubChem CID12842805
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name2-chloroethyl 2-methyl-2-phenylpropanoate
SMILESCC(C)(C(=O)OCCCl)c1ccccc1
InChIInChI=1S/C12H15ClO2/c1-12(2,11(14)15-9-8-13)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyMGHIZPXPWJMCCX-UHFFFAOYSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-2-phenylpropanoate
CID 7984738
2-(4-sulfamoylphenoxy)ethyl 2-methyl-2-phenylpropanoate
CID 8568254
2-[2-chloroethyl(methyl)amino]ethyl 2-hydroxy-2,2-diphenylacetate
CID 6453495
CID 91481469
CID 91481469
benzamido 2-methyl-2-phenylpropanoate
CID 174594755
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 7984752
2-chloroethyl 2-methoxy-2-naphthalen-1-ylpropanoate
CID 67769540
2-(2-chloro-2,2-diphenylacetyl)oxyethyl-diethylazanium
CID 86308486
2-(2,2-diphenylpropanoyloxy)ethyl-trimethylazanium
CID 21299458
dibutyl 2-chloro-2-phenylpropanedioate
CID 19073801
[(2S)-3-methylbutan-2-yl] 2-methyl-2-phenylpropanoate
CID 118311634
[2-(2,4-dichloroanilino)-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 7931151

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl 2-methyl-2-phenylpropanoate?
The IUPAC name of 2-chloroethyl 2-methyl-2-phenylpropanoate (CID 12842805) is 2-chloroethyl 2-methyl-2-phenylpropanoate.
What is the SMILES notation for 2-chloroethyl 2-methyl-2-phenylpropanoate?
The canonical SMILES for 2-chloroethyl 2-methyl-2-phenylpropanoate is CC(C)(C(=O)OCCCl)c1ccccc1.
What is the InChIKey of 2-chloroethyl 2-methyl-2-phenylpropanoate?
The InChIKey is MGHIZPXPWJMCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-12(2,11(14)15-9-8-13)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3.
What are the key properties of 2-chloroethyl 2-methyl-2-phenylpropanoate?
2-chloroethyl 2-methyl-2-phenylpropanoate has a molecular weight of 226.70 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl 2-methyl-2-phenylpropanoate is sourced from PubChem (CID 12842805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).