tert-butyl (E)-4-(2,6-dichlorophenyl)-2-oxobut-3-enoate

C14H14Cl2O3 — CID 71518628

IUPACtert-butyl (E)-4-(2,6-dichlorophenyl)-2-oxobut-3-enoate
SMILESCC(C)(C)OC(=O)C(=O)/C=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C14H14Cl2O3/c1-14(2,3)19-13(18)12(17)8-7-9-10(15)5-4-6-11(9)16/h4-8H,1-3H3/b8-7+
InChIKeyOSZJCAIFMFUKEW-BQYQJAHWSA-N
MW301.17 g/mol
LogP3.92
Rot. Bonds3

About tert-butyl (E)-4-(2,6-dichlorophenyl)-2-oxobut-3-enoate

tert-butyl (E)-4-(2,6-dichlorophenyl)-2-oxobut-3-enoate (PubChem CID 71518628) has the molecular formula C14H14Cl2O3 and a molecular weight of 301.17 g/mol. Its IUPAC name is tert-butyl (E)-4-(2,6-dichlorophenyl)-2-oxobut-3-enoate.

Molecular Properties

Compound Nametert-butyl (E)-4-(2,6-dichlorophenyl)-2-oxobut-3-enoate
PubChem CID71518628
Molecular FormulaC14H14Cl2O3
Molecular Weight301.17 g/mol
Exact Mass300.03
IUPAC Nametert-butyl (E)-4-(2,6-dichlorophenyl)-2-oxobut-3-enoate
SMILESCC(C)(C)OC(=O)C(=O)/C=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C14H14Cl2O3/c1-14(2,3)19-13(18)12(17)8-7-9-10(15)5-4-6-11(9)16/h4-8H,1-3H3/b8-7+
InChIKeyOSZJCAIFMFUKEW-BQYQJAHWSA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-4-(2,6-dichlorophenyl)-2-oxobut-3-enoate?
The IUPAC name of tert-butyl (E)-4-(2,6-dichlorophenyl)-2-oxobut-3-enoate (CID 71518628) is tert-butyl (E)-4-(2,6-dichlorophenyl)-2-oxobut-3-enoate.
What is the SMILES notation for tert-butyl (E)-4-(2,6-dichlorophenyl)-2-oxobut-3-enoate?
The canonical SMILES for tert-butyl (E)-4-(2,6-dichlorophenyl)-2-oxobut-3-enoate is CC(C)(C)OC(=O)C(=O)/C=C/c1c(Cl)cccc1Cl.
What is the InChIKey of tert-butyl (E)-4-(2,6-dichlorophenyl)-2-oxobut-3-enoate?
The InChIKey is OSZJCAIFMFUKEW-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H14Cl2O3/c1-14(2,3)19-13(18)12(17)8-7-9-10(15)5-4-6-11(9)16/h4-8H,1-3H3/b8-7+.
What are the key properties of tert-butyl (E)-4-(2,6-dichlorophenyl)-2-oxobut-3-enoate?
tert-butyl (E)-4-(2,6-dichlorophenyl)-2-oxobut-3-enoate has a molecular weight of 301.17 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-4-(2,6-dichlorophenyl)-2-oxobut-3-enoate is sourced from PubChem (CID 71518628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).