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

C13H22F3O5P — CID 11187061

IUPACmethyl (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hept-2-enoate
SMILESCCCC(/C(=C/C(=O)OC)C(F)(F)F)P(=O)(OCC)OCC
InChIInChI=1S/C13H22F3O5P/c1-5-8-11(22(18,20-6-2)21-7-3)10(13(14,15)16)9-12(17)19-4/h9,11H,5-8H2,1-4H3/b10-9-
InChIKeyZLJCEQBKQNPELB-KTKRTIGZSA-N
MW346.28 g/mol
LogP4.08
Rot. Bonds9

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

methyl (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hept-2-enoate (PubChem CID 11187061) has the molecular formula C13H22F3O5P and a molecular weight of 346.28 g/mol. Its IUPAC name is methyl (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hept-2-enoate
PubChem CID11187061
Molecular FormulaC13H22F3O5P
Molecular Weight346.28 g/mol
Exact Mass346.12
IUPAC Namemethyl (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hept-2-enoate
SMILESCCCC(/C(=C/C(=O)OC)C(F)(F)F)P(=O)(OCC)OCC
InChIInChI=1S/C13H22F3O5P/c1-5-8-11(22(18,20-6-2)21-7-3)10(13(14,15)16)9-12(17)19-4/h9,11H,5-8H2,1-4H3/b10-9-
InChIKeyZLJCEQBKQNPELB-KTKRTIGZSA-N
XLogP4.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 54.08
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)hept-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

Related Compounds

ethyl (Z)-3-diethoxyphosphoryl-4,4,5,5,6,6,6-heptafluorohex-2-enoate
CID 101928089
methyl (E)-4-[bis(2,2,2-trifluoroethoxy)phosphoryl]pent-2-enoate
CID 134887231
ethyl (E)-3-diethoxyphosphoryl-4,4,5,5,6,6,6-heptafluorohex-2-enoate
CID 134933962
ethyl (E)-4-diethoxyphosphoryl-3-methylpent-2-enoate
CID 21437502
methyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,4-trifluorobut-2-enoate
CID 11347243
ethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,5,5,6,6,6-heptafluorohex-2-enoate
CID 15896984
ethyl (E)-3-(diethoxyphosphorylmethyl)-4,4,4-trifluorobut-2-enoate
CID 13018679
[(Z)-6-ethoxy-4-ethyl-5-fluoro-6-oxohex-4-en-3-yl]phosphonic acid
CID 88435163
(6-Ethoxy-4-ethyl-5-fluoro-6-oxohex-4-en-3-yl)phosphonic acid
CID 173347709
ethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,4-trifluorobut-2-enoate
CID 11461286
methyl (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hex-2-enoate
CID 15896983
methyl (E)-3-[chloro(difluoro)methyl]-4-diethoxyphosphorylpent-2-enoate
CID 101065086

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hept-2-enoate?
The IUPAC name of methyl (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hept-2-enoate (CID 11187061) is methyl (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hept-2-enoate.
What is the SMILES notation for methyl (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hept-2-enoate?
The canonical SMILES for methyl (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hept-2-enoate is CCCC(/C(=C/C(=O)OC)C(F)(F)F)P(=O)(OCC)OCC.
What is the InChIKey of methyl (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hept-2-enoate?
The InChIKey is ZLJCEQBKQNPELB-KTKRTIGZSA-N. The full InChI is InChI=1S/C13H22F3O5P/c1-5-8-11(22(18,20-6-2)21-7-3)10(13(14,15)16)9-12(17)19-4/h9,11H,5-8H2,1-4H3/b10-9-.
What are the key properties of methyl (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hept-2-enoate?
methyl (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hept-2-enoate has a molecular weight of 346.28 g/mol, XLogP of 4.08, 9 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)hept-2-enoate is sourced from PubChem (CID 11187061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).