ethyl (2E)-6-methyl-3-(trifluoromethyl)hepta-2,5-dienoate

C11H15F3O2 — CID 135007861

IUPACethyl (2E)-6-methyl-3-(trifluoromethyl)hepta-2,5-dienoate
SMILESCCOC(=O)/C=C(\CC=C(C)C)C(F)(F)F
InChIInChI=1S/C11H15F3O2/c1-4-16-10(15)7-9(11(12,13)14)6-5-8(2)3/h5,7H,4,6H2,1-3H3/b9-7+
InChIKeyOTEUTZBDNQEEOL-VQHVLOKHSA-N
MW236.23 g/mol
LogP3.39
Rot. Bonds4

About ethyl (2E)-6-methyl-3-(trifluoromethyl)hepta-2,5-dienoate

ethyl (2E)-6-methyl-3-(trifluoromethyl)hepta-2,5-dienoate (PubChem CID 135007861) has the molecular formula C11H15F3O2 and a molecular weight of 236.23 g/mol. Its IUPAC name is ethyl (2E)-6-methyl-3-(trifluoromethyl)hepta-2,5-dienoate.

Molecular Properties

Compound Nameethyl (2E)-6-methyl-3-(trifluoromethyl)hepta-2,5-dienoate
PubChem CID135007861
Molecular FormulaC11H15F3O2
Molecular Weight236.23 g/mol
Exact Mass236.10
IUPAC Nameethyl (2E)-6-methyl-3-(trifluoromethyl)hepta-2,5-dienoate
SMILESCCOC(=O)/C=C(\CC=C(C)C)C(F)(F)F
InChIInChI=1S/C11H15F3O2/c1-4-16-10(15)7-9(11(12,13)14)6-5-8(2)3/h5,7H,4,6H2,1-3H3/b9-7+
InChIKeyOTEUTZBDNQEEOL-VQHVLOKHSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-6-methyl-3-(trifluoromethyl)hepta-2,5-dienoate?
The IUPAC name of ethyl (2E)-6-methyl-3-(trifluoromethyl)hepta-2,5-dienoate (CID 135007861) is ethyl (2E)-6-methyl-3-(trifluoromethyl)hepta-2,5-dienoate.
What is the SMILES notation for ethyl (2E)-6-methyl-3-(trifluoromethyl)hepta-2,5-dienoate?
The canonical SMILES for ethyl (2E)-6-methyl-3-(trifluoromethyl)hepta-2,5-dienoate is CCOC(=O)/C=C(\CC=C(C)C)C(F)(F)F.
What is the InChIKey of ethyl (2E)-6-methyl-3-(trifluoromethyl)hepta-2,5-dienoate?
The InChIKey is OTEUTZBDNQEEOL-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H15F3O2/c1-4-16-10(15)7-9(11(12,13)14)6-5-8(2)3/h5,7H,4,6H2,1-3H3/b9-7+.
What are the key properties of ethyl (2E)-6-methyl-3-(trifluoromethyl)hepta-2,5-dienoate?
ethyl (2E)-6-methyl-3-(trifluoromethyl)hepta-2,5-dienoate has a molecular weight of 236.23 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-6-methyl-3-(trifluoromethyl)hepta-2,5-dienoate is sourced from PubChem (CID 135007861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).