ethyl (2E)-5-methyl-3-(trifluoromethyl)hexa-2,4-dienoate

C10H13F3O2 — CID 15864511

IUPACethyl (2E)-5-methyl-3-(trifluoromethyl)hexa-2,4-dienoate
SMILESCCOC(=O)/C=C(\C=C(C)C)C(F)(F)F
InChIInChI=1S/C10H13F3O2/c1-4-15-9(14)6-8(5-7(2)3)10(11,12)13/h5-6H,4H2,1-3H3/b8-6+
InChIKeyNSCCBZVLJQAWTC-SOFGYWHQSA-N
MW222.21 g/mol
LogP3.00
Rot. Bonds3

About ethyl (2E)-5-methyl-3-(trifluoromethyl)hexa-2,4-dienoate

ethyl (2E)-5-methyl-3-(trifluoromethyl)hexa-2,4-dienoate (PubChem CID 15864511) has the molecular formula C10H13F3O2 and a molecular weight of 222.21 g/mol. Its IUPAC name is ethyl (2E)-5-methyl-3-(trifluoromethyl)hexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E)-5-methyl-3-(trifluoromethyl)hexa-2,4-dienoate
PubChem CID15864511
Molecular FormulaC10H13F3O2
Molecular Weight222.21 g/mol
Exact Mass222.09
IUPAC Nameethyl (2E)-5-methyl-3-(trifluoromethyl)hexa-2,4-dienoate
SMILESCCOC(=O)/C=C(\C=C(C)C)C(F)(F)F
InChIInChI=1S/C10H13F3O2/c1-4-15-9(14)6-8(5-7(2)3)10(11,12)13/h5-6H,4H2,1-3H3/b8-6+
InChIKeyNSCCBZVLJQAWTC-SOFGYWHQSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 53.00
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 ethyl (2E)-5-methyl-3-(trifluoromethyl)hexa-2,4-dienoate?
The IUPAC name of ethyl (2E)-5-methyl-3-(trifluoromethyl)hexa-2,4-dienoate (CID 15864511) is ethyl (2E)-5-methyl-3-(trifluoromethyl)hexa-2,4-dienoate.
What is the SMILES notation for ethyl (2E)-5-methyl-3-(trifluoromethyl)hexa-2,4-dienoate?
The canonical SMILES for ethyl (2E)-5-methyl-3-(trifluoromethyl)hexa-2,4-dienoate is CCOC(=O)/C=C(\C=C(C)C)C(F)(F)F.
What is the InChIKey of ethyl (2E)-5-methyl-3-(trifluoromethyl)hexa-2,4-dienoate?
The InChIKey is NSCCBZVLJQAWTC-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H13F3O2/c1-4-15-9(14)6-8(5-7(2)3)10(11,12)13/h5-6H,4H2,1-3H3/b8-6+.
What are the key properties of ethyl (2E)-5-methyl-3-(trifluoromethyl)hexa-2,4-dienoate?
ethyl (2E)-5-methyl-3-(trifluoromethyl)hexa-2,4-dienoate has a molecular weight of 222.21 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-5-methyl-3-(trifluoromethyl)hexa-2,4-dienoate is sourced from PubChem (CID 15864511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).