methyl (2E)-2-(1-chloroethenyl)-3-ethenyl-4-(trifluoromethyl)penta-2,4-dienoate

C11H10ClF3O2 — CID 145138682

IUPACmethyl (2E)-2-(1-chloroethenyl)-3-ethenyl-4-(trifluoromethyl)penta-2,4-dienoate
SMILESC=C/C(C(=C)C(F)(F)F)=C(\C(=C)Cl)C(=O)OC
InChIInChI=1S/C11H10ClF3O2/c1-5-8(6(2)11(13,14)15)9(7(3)12)10(16)17-4/h5H,1-3H2,4H3/b9-8-
InChIKeyBTYFDDIRIMVYCM-HJWRWDBZSA-N
MW266.65 g/mol
LogP3.51
Rot. Bonds4

About methyl (2E)-2-(1-chloroethenyl)-3-ethenyl-4-(trifluoromethyl)penta-2,4-dienoate

methyl (2E)-2-(1-chloroethenyl)-3-ethenyl-4-(trifluoromethyl)penta-2,4-dienoate (PubChem CID 145138682) has the molecular formula C11H10ClF3O2 and a molecular weight of 266.65 g/mol. Its IUPAC name is methyl (2E)-2-(1-chloroethenyl)-3-ethenyl-4-(trifluoromethyl)penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E)-2-(1-chloroethenyl)-3-ethenyl-4-(trifluoromethyl)penta-2,4-dienoate
PubChem CID145138682
Molecular FormulaC11H10ClF3O2
Molecular Weight266.65 g/mol
Exact Mass266.03
IUPAC Namemethyl (2E)-2-(1-chloroethenyl)-3-ethenyl-4-(trifluoromethyl)penta-2,4-dienoate
SMILESC=C/C(C(=C)C(F)(F)F)=C(\C(=C)Cl)C(=O)OC
InChIInChI=1S/C11H10ClF3O2/c1-5-8(6(2)11(13,14)15)9(7(3)12)10(16)17-4/h5H,1-3H2,4H3/b9-8-
InChIKeyBTYFDDIRIMVYCM-HJWRWDBZSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.65
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(1-chloroethenyl)-3-ethenyl-4-(trifluoromethyl)penta-2,4-dienoate?
The IUPAC name of methyl (2E)-2-(1-chloroethenyl)-3-ethenyl-4-(trifluoromethyl)penta-2,4-dienoate (CID 145138682) is methyl (2E)-2-(1-chloroethenyl)-3-ethenyl-4-(trifluoromethyl)penta-2,4-dienoate.
What is the SMILES notation for methyl (2E)-2-(1-chloroethenyl)-3-ethenyl-4-(trifluoromethyl)penta-2,4-dienoate?
The canonical SMILES for methyl (2E)-2-(1-chloroethenyl)-3-ethenyl-4-(trifluoromethyl)penta-2,4-dienoate is C=C/C(C(=C)C(F)(F)F)=C(\C(=C)Cl)C(=O)OC.
What is the InChIKey of methyl (2E)-2-(1-chloroethenyl)-3-ethenyl-4-(trifluoromethyl)penta-2,4-dienoate?
The InChIKey is BTYFDDIRIMVYCM-HJWRWDBZSA-N. The full InChI is InChI=1S/C11H10ClF3O2/c1-5-8(6(2)11(13,14)15)9(7(3)12)10(16)17-4/h5H,1-3H2,4H3/b9-8-.
What are the key properties of methyl (2E)-2-(1-chloroethenyl)-3-ethenyl-4-(trifluoromethyl)penta-2,4-dienoate?
methyl (2E)-2-(1-chloroethenyl)-3-ethenyl-4-(trifluoromethyl)penta-2,4-dienoate has a molecular weight of 266.65 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(1-chloroethenyl)-3-ethenyl-4-(trifluoromethyl)penta-2,4-dienoate is sourced from PubChem (CID 145138682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).