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

C9H11F3O2 — CID 15629584

IUPACmethyl (2E)-5-methyl-4-(trifluoromethyl)hexa-2,4-dienoate
SMILESCOC(=O)/C=C/C(=C(C)C)C(F)(F)F
InChIInChI=1S/C9H11F3O2/c1-6(2)7(9(10,11)12)4-5-8(13)14-3/h4-5H,1-3H3/b5-4+
InChIKeyPMYRWWFOYDGLKQ-SNAWJCMRSA-N
MW208.18 g/mol
LogP2.61
Rot. Bonds2

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

methyl (2E)-5-methyl-4-(trifluoromethyl)hexa-2,4-dienoate (PubChem CID 15629584) has the molecular formula C9H11F3O2 and a molecular weight of 208.18 g/mol. Its IUPAC name is methyl (2E)-5-methyl-4-(trifluoromethyl)hexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E)-5-methyl-4-(trifluoromethyl)hexa-2,4-dienoate
PubChem CID15629584
Molecular FormulaC9H11F3O2
Molecular Weight208.18 g/mol
Exact Mass208.07
IUPAC Namemethyl (2E)-5-methyl-4-(trifluoromethyl)hexa-2,4-dienoate
SMILESCOC(=O)/C=C/C(=C(C)C)C(F)(F)F
InChIInChI=1S/C9H11F3O2/c1-6(2)7(9(10,11)12)4-5-8(13)14-3/h4-5H,1-3H3/b5-4+
InChIKeyPMYRWWFOYDGLKQ-SNAWJCMRSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 52.61
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)-5-methyl-4-(trifluoromethyl)hexa-2,4-dienoate?
The IUPAC name of methyl (2E)-5-methyl-4-(trifluoromethyl)hexa-2,4-dienoate (CID 15629584) is methyl (2E)-5-methyl-4-(trifluoromethyl)hexa-2,4-dienoate.
What is the SMILES notation for methyl (2E)-5-methyl-4-(trifluoromethyl)hexa-2,4-dienoate?
The canonical SMILES for methyl (2E)-5-methyl-4-(trifluoromethyl)hexa-2,4-dienoate is COC(=O)/C=C/C(=C(C)C)C(F)(F)F.
What is the InChIKey of methyl (2E)-5-methyl-4-(trifluoromethyl)hexa-2,4-dienoate?
The InChIKey is PMYRWWFOYDGLKQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H11F3O2/c1-6(2)7(9(10,11)12)4-5-8(13)14-3/h4-5H,1-3H3/b5-4+.
What are the key properties of methyl (2E)-5-methyl-4-(trifluoromethyl)hexa-2,4-dienoate?
methyl (2E)-5-methyl-4-(trifluoromethyl)hexa-2,4-dienoate has a molecular weight of 208.18 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-5-methyl-4-(trifluoromethyl)hexa-2,4-dienoate is sourced from PubChem (CID 15629584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).