methyl 5-methoxy-2-methylidene-4-(trifluoromethyl)octa-3,5-dienoate

C12H15F3O3 — CID 90991760

IUPACmethyl 5-methoxy-2-methylidene-4-(trifluoromethyl)octa-3,5-dienoate
SMILESC=C(C=C(C(=CCC)OC)C(F)(F)F)C(=O)OC
InChIInChI=1S/C12H15F3O3/c1-5-6-10(17-3)9(12(13,14)15)7-8(2)11(16)18-4/h6-7H,2,5H2,1,3-4H3
InChIKeyQAQQUGOALSBEQF-UHFFFAOYSA-N
MW264.24 g/mol
LogP3.14
Rot. Bonds5

About methyl 5-methoxy-2-methylidene-4-(trifluoromethyl)octa-3,5-dienoate

methyl 5-methoxy-2-methylidene-4-(trifluoromethyl)octa-3,5-dienoate (PubChem CID 90991760) has the molecular formula C12H15F3O3 and a molecular weight of 264.24 g/mol. Its IUPAC name is methyl 5-methoxy-2-methylidene-4-(trifluoromethyl)octa-3,5-dienoate.

Molecular Properties

Compound Namemethyl 5-methoxy-2-methylidene-4-(trifluoromethyl)octa-3,5-dienoate
PubChem CID90991760
Molecular FormulaC12H15F3O3
Molecular Weight264.24 g/mol
Exact Mass264.10
IUPAC Namemethyl 5-methoxy-2-methylidene-4-(trifluoromethyl)octa-3,5-dienoate
SMILESC=C(C=C(C(=CCC)OC)C(F)(F)F)C(=O)OC
InChIInChI=1S/C12H15F3O3/c1-5-6-10(17-3)9(12(13,14)15)7-8(2)11(16)18-4/h6-7H,2,5H2,1,3-4H3
InChIKeyQAQQUGOALSBEQF-UHFFFAOYSA-N
XLogP3.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 5-methoxy-2-methylidene-4-(trifluoromethyl)octa-3,5-dienoate?
The IUPAC name of methyl 5-methoxy-2-methylidene-4-(trifluoromethyl)octa-3,5-dienoate (CID 90991760) is methyl 5-methoxy-2-methylidene-4-(trifluoromethyl)octa-3,5-dienoate.
What is the SMILES notation for methyl 5-methoxy-2-methylidene-4-(trifluoromethyl)octa-3,5-dienoate?
The canonical SMILES for methyl 5-methoxy-2-methylidene-4-(trifluoromethyl)octa-3,5-dienoate is C=C(C=C(C(=CCC)OC)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 5-methoxy-2-methylidene-4-(trifluoromethyl)octa-3,5-dienoate?
The InChIKey is QAQQUGOALSBEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O3/c1-5-6-10(17-3)9(12(13,14)15)7-8(2)11(16)18-4/h6-7H,2,5H2,1,3-4H3.
What are the key properties of methyl 5-methoxy-2-methylidene-4-(trifluoromethyl)octa-3,5-dienoate?
methyl 5-methoxy-2-methylidene-4-(trifluoromethyl)octa-3,5-dienoate has a molecular weight of 264.24 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methoxy-2-methylidene-4-(trifluoromethyl)octa-3,5-dienoate is sourced from PubChem (CID 90991760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).