ethyl (E)-3-diethoxyphosphoryl-4,4,5,5,6,6,6-heptafluorohex-2-enoate

C12H16F7O5P — CID 134933962

IUPACethyl (E)-3-diethoxyphosphoryl-4,4,5,5,6,6,6-heptafluorohex-2-enoate
SMILESCCOC(=O)/C=C(\C(F)(F)C(F)(F)C(F)(F)F)P(=O)(OCC)OCC
InChIInChI=1S/C12H16F7O5P/c1-4-22-9(20)7-8(25(21,23-5-2)24-6-3)10(13,14)11(15,16)12(17,18)19/h7H,4-6H2,1-3H3/b8-7+
InChIKeyHOVPDCLKIKEZMX-BQYQJAHWSA-N
MW404.22 g/mol
LogP4.53
Rot. Bonds9

About ethyl (E)-3-diethoxyphosphoryl-4,4,5,5,6,6,6-heptafluorohex-2-enoate

ethyl (E)-3-diethoxyphosphoryl-4,4,5,5,6,6,6-heptafluorohex-2-enoate (PubChem CID 134933962) has the molecular formula C12H16F7O5P and a molecular weight of 404.22 g/mol. Its IUPAC name is ethyl (E)-3-diethoxyphosphoryl-4,4,5,5,6,6,6-heptafluorohex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-diethoxyphosphoryl-4,4,5,5,6,6,6-heptafluorohex-2-enoate
PubChem CID134933962
Molecular FormulaC12H16F7O5P
Molecular Weight404.22 g/mol
Exact Mass404.06
IUPAC Nameethyl (E)-3-diethoxyphosphoryl-4,4,5,5,6,6,6-heptafluorohex-2-enoate
SMILESCCOC(=O)/C=C(\C(F)(F)C(F)(F)C(F)(F)F)P(=O)(OCC)OCC
InChIInChI=1S/C12H16F7O5P/c1-4-22-9(20)7-8(25(21,23-5-2)24-6-3)10(13,14)11(15,16)12(17,18)19/h7H,4-6H2,1-3H3/b8-7+
InChIKeyHOVPDCLKIKEZMX-BQYQJAHWSA-N
XLogP4.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 54.53
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-diethoxyphosphoryl-4,4,5,5,6,6,6-heptafluorohex-2-enoate?
The IUPAC name of ethyl (E)-3-diethoxyphosphoryl-4,4,5,5,6,6,6-heptafluorohex-2-enoate (CID 134933962) is ethyl (E)-3-diethoxyphosphoryl-4,4,5,5,6,6,6-heptafluorohex-2-enoate.
What is the SMILES notation for ethyl (E)-3-diethoxyphosphoryl-4,4,5,5,6,6,6-heptafluorohex-2-enoate?
The canonical SMILES for ethyl (E)-3-diethoxyphosphoryl-4,4,5,5,6,6,6-heptafluorohex-2-enoate is CCOC(=O)/C=C(\C(F)(F)C(F)(F)C(F)(F)F)P(=O)(OCC)OCC.
What is the InChIKey of ethyl (E)-3-diethoxyphosphoryl-4,4,5,5,6,6,6-heptafluorohex-2-enoate?
The InChIKey is HOVPDCLKIKEZMX-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H16F7O5P/c1-4-22-9(20)7-8(25(21,23-5-2)24-6-3)10(13,14)11(15,16)12(17,18)19/h7H,4-6H2,1-3H3/b8-7+.
What are the key properties of ethyl (E)-3-diethoxyphosphoryl-4,4,5,5,6,6,6-heptafluorohex-2-enoate?
ethyl (E)-3-diethoxyphosphoryl-4,4,5,5,6,6,6-heptafluorohex-2-enoate has a molecular weight of 404.22 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-diethoxyphosphoryl-4,4,5,5,6,6,6-heptafluorohex-2-enoate is sourced from PubChem (CID 134933962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).