tert-butyl (E)-3-(4-chlorophenyl)prop-2-enoate

C13H15ClO2 — CID 11791266

IUPACtert-butyl (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO2/c1-13(2,3)16-12(15)9-6-10-4-7-11(14)8-5-10/h4-9H,1-3H3/b9-6+
InChIKeyBMIKRPUHJWEHQJ-RMKNXTFCSA-N
MW238.71 g/mol
LogP3.69
Rot. Bonds2

About tert-butyl (E)-3-(4-chlorophenyl)prop-2-enoate

tert-butyl (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 11791266) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is tert-butyl (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID11791266
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Nametert-butyl (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO2/c1-13(2,3)16-12(15)9-6-10-4-7-11(14)8-5-10/h4-9H,1-3H3/b9-6+
InChIKeyBMIKRPUHJWEHQJ-RMKNXTFCSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-Chlorocinnamic acid
CID 637797
4-(4-Chlorophenyl)-3-buten-2-one
CID 736572
Ethyl (E)-3-(4-Chlorophenyl)acrylate
CID 5373977
Propanedioic acid, [(2-chlorophenyl)methylene]-, diethyl ester
CID 297307
2-Propenoic acid, 3-(4-chlorophenyl)-
CID 15371
Methyl p-chlorocinnamate
CID 5314314
Diethyl 2-(3-chlorobenzylidene)malonate
CID 367434
Ethyl 2,6-dichlorocinnamate
CID 6010430
Dimethyl 2-[(4-chlorophenyl)methylidene]propanedioate
CID 4245040
6-[(E)-2-(4-chlorophenyl)ethenyl]-4-methoxypyran-2-one
CID 10264719
5-[(4-Chlorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 367160
Ethyl 3-(4-chlorophenyl)but-2-enoate
CID 1478889

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(4-chlorophenyl)prop-2-enoate (CID 11791266) is tert-butyl (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(4-chlorophenyl)prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is BMIKRPUHJWEHQJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H15ClO2/c1-13(2,3)16-12(15)9-6-10-4-7-11(14)8-5-10/h4-9H,1-3H3/b9-6+.
What are the key properties of tert-butyl (E)-3-(4-chlorophenyl)prop-2-enoate?
tert-butyl (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 238.71 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 11791266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).