methyl 6,6,6-trifluoro-2-methoxy-5-oxohex-2-enoate

C8H9F3O4 — CID 86045720

IUPACmethyl 6,6,6-trifluoro-2-methoxy-5-oxohex-2-enoate
SMILESCOC(=O)C(=CCC(=O)C(F)(F)F)OC
InChIInChI=1S/C8H9F3O4/c1-14-5(7(13)15-2)3-4-6(12)8(9,10)11/h3H,4H2,1-2H3
InChIKeyMJTRGVOEGVLXRK-UHFFFAOYSA-N
MW226.15 g/mol
LogP1.21
Rot. Bonds4

About methyl 6,6,6-trifluoro-2-methoxy-5-oxohex-2-enoate

methyl 6,6,6-trifluoro-2-methoxy-5-oxohex-2-enoate (PubChem CID 86045720) has the molecular formula C8H9F3O4 and a molecular weight of 226.15 g/mol. Its IUPAC name is methyl 6,6,6-trifluoro-2-methoxy-5-oxohex-2-enoate.

Molecular Properties

Compound Namemethyl 6,6,6-trifluoro-2-methoxy-5-oxohex-2-enoate
PubChem CID86045720
Molecular FormulaC8H9F3O4
Molecular Weight226.15 g/mol
Exact Mass226.05
IUPAC Namemethyl 6,6,6-trifluoro-2-methoxy-5-oxohex-2-enoate
SMILESCOC(=O)C(=CCC(=O)C(F)(F)F)OC
InChIInChI=1S/C8H9F3O4/c1-14-5(7(13)15-2)3-4-6(12)8(9,10)11/h3H,4H2,1-2H3
InChIKeyMJTRGVOEGVLXRK-UHFFFAOYSA-N
XLogP1.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.15
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6,6,6-trifluoro-2-methoxy-5-oxohex-2-enoate?
The IUPAC name of methyl 6,6,6-trifluoro-2-methoxy-5-oxohex-2-enoate (CID 86045720) is methyl 6,6,6-trifluoro-2-methoxy-5-oxohex-2-enoate.
What is the SMILES notation for methyl 6,6,6-trifluoro-2-methoxy-5-oxohex-2-enoate?
The canonical SMILES for methyl 6,6,6-trifluoro-2-methoxy-5-oxohex-2-enoate is COC(=O)C(=CCC(=O)C(F)(F)F)OC.
What is the InChIKey of methyl 6,6,6-trifluoro-2-methoxy-5-oxohex-2-enoate?
The InChIKey is MJTRGVOEGVLXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O4/c1-14-5(7(13)15-2)3-4-6(12)8(9,10)11/h3H,4H2,1-2H3.
What are the key properties of methyl 6,6,6-trifluoro-2-methoxy-5-oxohex-2-enoate?
methyl 6,6,6-trifluoro-2-methoxy-5-oxohex-2-enoate has a molecular weight of 226.15 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,6,6-trifluoro-2-methoxy-5-oxohex-2-enoate is sourced from PubChem (CID 86045720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).