methyl (Z)-7,7,7-trifluoro-4-methoxy-6-oxohept-4-enoate

C9H11F3O4 — CID 139218869

IUPACmethyl (Z)-7,7,7-trifluoro-4-methoxy-6-oxohept-4-enoate
SMILESCOC(=O)CC/C(=C/C(=O)C(F)(F)F)OC
InChIInChI=1S/C9H11F3O4/c1-15-6(3-4-8(14)16-2)5-7(13)9(10,11)12/h5H,3-4H2,1-2H3/b6-5-
InChIKeyYZBSQHALQPBWDG-WAYWQWQTSA-N
MW240.18 g/mol
LogP1.60
Rot. Bonds5

About methyl (Z)-7,7,7-trifluoro-4-methoxy-6-oxohept-4-enoate

methyl (Z)-7,7,7-trifluoro-4-methoxy-6-oxohept-4-enoate (PubChem CID 139218869) has the molecular formula C9H11F3O4 and a molecular weight of 240.18 g/mol. Its IUPAC name is methyl (Z)-7,7,7-trifluoro-4-methoxy-6-oxohept-4-enoate.

Molecular Properties

Compound Namemethyl (Z)-7,7,7-trifluoro-4-methoxy-6-oxohept-4-enoate
PubChem CID139218869
Molecular FormulaC9H11F3O4
Molecular Weight240.18 g/mol
Exact Mass240.06
IUPAC Namemethyl (Z)-7,7,7-trifluoro-4-methoxy-6-oxohept-4-enoate
SMILESCOC(=O)CC/C(=C/C(=O)C(F)(F)F)OC
InChIInChI=1S/C9H11F3O4/c1-15-6(3-4-8(14)16-2)5-7(13)9(10,11)12/h5H,3-4H2,1-2H3/b6-5-
InChIKeyYZBSQHALQPBWDG-WAYWQWQTSA-N
XLogP1.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 51.60
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'}

Analyze methyl (Z)-7,7,7-trifluoro-4-methoxy-6-oxohept-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7,7,7-trifluoro-4-methoxy-6-oxohept-4-enoate?
The IUPAC name of methyl (Z)-7,7,7-trifluoro-4-methoxy-6-oxohept-4-enoate (CID 139218869) is methyl (Z)-7,7,7-trifluoro-4-methoxy-6-oxohept-4-enoate.
What is the SMILES notation for methyl (Z)-7,7,7-trifluoro-4-methoxy-6-oxohept-4-enoate?
The canonical SMILES for methyl (Z)-7,7,7-trifluoro-4-methoxy-6-oxohept-4-enoate is COC(=O)CC/C(=C/C(=O)C(F)(F)F)OC.
What is the InChIKey of methyl (Z)-7,7,7-trifluoro-4-methoxy-6-oxohept-4-enoate?
The InChIKey is YZBSQHALQPBWDG-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H11F3O4/c1-15-6(3-4-8(14)16-2)5-7(13)9(10,11)12/h5H,3-4H2,1-2H3/b6-5-.
What are the key properties of methyl (Z)-7,7,7-trifluoro-4-methoxy-6-oxohept-4-enoate?
methyl (Z)-7,7,7-trifluoro-4-methoxy-6-oxohept-4-enoate has a molecular weight of 240.18 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7,7,7-trifluoro-4-methoxy-6-oxohept-4-enoate is sourced from PubChem (CID 139218869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).