methyl (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hex-2-enoate

C12H20F3O5P — CID 15896983

IUPACmethyl (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hex-2-enoate
SMILESCCOP(=O)(OCC)C(CC)/C(=C/C(=O)OC)C(F)(F)F
InChIInChI=1S/C12H20F3O5P/c1-5-10(21(17,19-6-2)20-7-3)9(12(13,14)15)8-11(16)18-4/h8,10H,5-7H2,1-4H3/b9-8-
InChIKeyOWSRJNOBFKGTOR-HJWRWDBZSA-N
MW332.26 g/mol
LogP3.69
Rot. Bonds8

About methyl (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hex-2-enoate

methyl (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hex-2-enoate (PubChem CID 15896983) has the molecular formula C12H20F3O5P and a molecular weight of 332.26 g/mol. Its IUPAC name is methyl (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hex-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hex-2-enoate
PubChem CID15896983
Molecular FormulaC12H20F3O5P
Molecular Weight332.26 g/mol
Exact Mass332.10
IUPAC Namemethyl (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hex-2-enoate
SMILESCCOP(=O)(OCC)C(CC)/C(=C/C(=O)OC)C(F)(F)F
InChIInChI=1S/C12H20F3O5P/c1-5-10(21(17,19-6-2)20-7-3)9(12(13,14)15)8-11(16)18-4/h8,10H,5-7H2,1-4H3/b9-8-
InChIKeyOWSRJNOBFKGTOR-HJWRWDBZSA-N
XLogP3.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hex-2-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 (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hex-2-enoate?
The IUPAC name of methyl (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hex-2-enoate (CID 15896983) is methyl (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hex-2-enoate.
What is the SMILES notation for methyl (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hex-2-enoate?
The canonical SMILES for methyl (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hex-2-enoate is CCOP(=O)(OCC)C(CC)/C(=C/C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hex-2-enoate?
The InChIKey is OWSRJNOBFKGTOR-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H20F3O5P/c1-5-10(21(17,19-6-2)20-7-3)9(12(13,14)15)8-11(16)18-4/h8,10H,5-7H2,1-4H3/b9-8-.
What are the key properties of methyl (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hex-2-enoate?
methyl (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hex-2-enoate has a molecular weight of 332.26 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hex-2-enoate is sourced from PubChem (CID 15896983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).