methyl 2,5-dimethyl-4-(trifluoromethyl)hepta-2,4-dienoate

C11H15F3O2 — CID 90771749

IUPACmethyl 2,5-dimethyl-4-(trifluoromethyl)hepta-2,4-dienoate
SMILESCCC(C)=C(C=C(C)C(=O)OC)C(F)(F)F
InChIInChI=1S/C11H15F3O2/c1-5-7(2)9(11(12,13)14)6-8(3)10(15)16-4/h6H,5H2,1-4H3
InChIKeyZGXIDXRVKWXLHJ-UHFFFAOYSA-N
MW236.23 g/mol
LogP3.39
Rot. Bonds3

About methyl 2,5-dimethyl-4-(trifluoromethyl)hepta-2,4-dienoate

methyl 2,5-dimethyl-4-(trifluoromethyl)hepta-2,4-dienoate (PubChem CID 90771749) has the molecular formula C11H15F3O2 and a molecular weight of 236.23 g/mol. Its IUPAC name is methyl 2,5-dimethyl-4-(trifluoromethyl)hepta-2,4-dienoate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-4-(trifluoromethyl)hepta-2,4-dienoate
PubChem CID90771749
Molecular FormulaC11H15F3O2
Molecular Weight236.23 g/mol
Exact Mass236.10
IUPAC Namemethyl 2,5-dimethyl-4-(trifluoromethyl)hepta-2,4-dienoate
SMILESCCC(C)=C(C=C(C)C(=O)OC)C(F)(F)F
InChIInChI=1S/C11H15F3O2/c1-5-7(2)9(11(12,13)14)6-8(3)10(15)16-4/h6H,5H2,1-4H3
InChIKeyZGXIDXRVKWXLHJ-UHFFFAOYSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (2E,4E)-5-bromo-2-methyl-4-(2,2,2-trifluoroethyl)hexa-2,4-dienoate
CID 162619384
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dimethyl 2-methylbut-2-enedioate
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methyl (Z)-4-amino-2-methyl-4-oxobut-2-enoate
CID 88519783
methyl (E)-2-methyl-3-(trifluoromethoxy)prop-2-enoate
CID 89069178
1-O-methyl 4-O-propyl 2-methylbut-2-enedioate
CID 175490226
methyl (Z)-3-fluoro-2-methylprop-2-enoate
CID 12587009
ethanamine;methyl 2-methylbut-2-enoate
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azane;methyl 2,3-dimethylpent-2-enoate;hydrochloride
CID 174493764

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dimethyl-4-(trifluoromethyl)hepta-2,4-dienoate?
The IUPAC name of methyl 2,5-dimethyl-4-(trifluoromethyl)hepta-2,4-dienoate (CID 90771749) is methyl 2,5-dimethyl-4-(trifluoromethyl)hepta-2,4-dienoate.
What is the SMILES notation for methyl 2,5-dimethyl-4-(trifluoromethyl)hepta-2,4-dienoate?
The canonical SMILES for methyl 2,5-dimethyl-4-(trifluoromethyl)hepta-2,4-dienoate is CCC(C)=C(C=C(C)C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 2,5-dimethyl-4-(trifluoromethyl)hepta-2,4-dienoate?
The InChIKey is ZGXIDXRVKWXLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O2/c1-5-7(2)9(11(12,13)14)6-8(3)10(15)16-4/h6H,5H2,1-4H3.
What are the key properties of methyl 2,5-dimethyl-4-(trifluoromethyl)hepta-2,4-dienoate?
methyl 2,5-dimethyl-4-(trifluoromethyl)hepta-2,4-dienoate has a molecular weight of 236.23 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethyl-4-(trifluoromethyl)hepta-2,4-dienoate is sourced from PubChem (CID 90771749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).