ethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,5,5,6,6,6-heptafluorohex-2-enoate

C13H18F7O5P — CID 15896984

IUPACethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,5,5,6,6,6-heptafluorohex-2-enoate
SMILESCCOC(=O)/C=C(\CP(=O)(OCC)OCC)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H18F7O5P/c1-4-23-10(21)7-9(8-26(22,24-5-2)25-6-3)11(14,15)12(16,17)13(18,19)20/h7H,4-6,8H2,1-3H3/b9-7+
InChIKeyCIRDDJGDLQZRAY-VQHVLOKHSA-N
MW418.24 g/mol
LogP4.57
Rot. Bonds10

About ethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,5,5,6,6,6-heptafluorohex-2-enoate

ethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,5,5,6,6,6-heptafluorohex-2-enoate (PubChem CID 15896984) has the molecular formula C13H18F7O5P and a molecular weight of 418.24 g/mol. Its IUPAC name is ethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,5,5,6,6,6-heptafluorohex-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,5,5,6,6,6-heptafluorohex-2-enoate
PubChem CID15896984
Molecular FormulaC13H18F7O5P
Molecular Weight418.24 g/mol
Exact Mass418.08
IUPAC Nameethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,5,5,6,6,6-heptafluorohex-2-enoate
SMILESCCOC(=O)/C=C(\CP(=O)(OCC)OCC)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H18F7O5P/c1-4-23-10(21)7-9(8-26(22,24-5-2)25-6-3)11(14,15)12(16,17)13(18,19)20/h7H,4-6,8H2,1-3H3/b9-7+
InChIKeyCIRDDJGDLQZRAY-VQHVLOKHSA-N
XLogP4.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.24
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,5,5,6,6,6-heptafluorohex-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
ethyl (Z)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate
CID 10590313
methyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,4-trifluorobut-2-enoate
CID 11347243
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
2-Pentenoic acid, 5-(((dimethoxyphosphinyl)acetyl)oxy)-3-methyl-, methyl ester, (E)-
CID 6443124
methyl (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hept-2-enoate
CID 11187061
ethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,4-trifluorobut-2-enoate
CID 11461286

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,5,5,6,6,6-heptafluorohex-2-enoate?
The IUPAC name of ethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,5,5,6,6,6-heptafluorohex-2-enoate (CID 15896984) is ethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,5,5,6,6,6-heptafluorohex-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,5,5,6,6,6-heptafluorohex-2-enoate?
The canonical SMILES for ethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,5,5,6,6,6-heptafluorohex-2-enoate is CCOC(=O)/C=C(\CP(=O)(OCC)OCC)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,5,5,6,6,6-heptafluorohex-2-enoate?
The InChIKey is CIRDDJGDLQZRAY-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H18F7O5P/c1-4-23-10(21)7-9(8-26(22,24-5-2)25-6-3)11(14,15)12(16,17)13(18,19)20/h7H,4-6,8H2,1-3H3/b9-7+.
What are the key properties of ethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,5,5,6,6,6-heptafluorohex-2-enoate?
ethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,5,5,6,6,6-heptafluorohex-2-enoate has a molecular weight of 418.24 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,5,5,6,6,6-heptafluorohex-2-enoate is sourced from PubChem (CID 15896984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).