1-ethoxy-4,4,5,5,6,6,6-heptafluoro-1-oxohex-2-en-3-olate

C8H6F7O3- — CID 4292676

IUPAC1-ethoxy-4,4,5,5,6,6,6-heptafluoro-1-oxohex-2-en-3-olate
SMILESCCOC(=O)C=C([O-])C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H7F7O3/c1-2-18-5(17)3-4(16)6(9,10)7(11,12)8(13,14)15/h3,16H,2H2,1H3/p-1
InChIKeyMTHZMPNHGWYWJT-UHFFFAOYSA-M
MW283.12 g/mol
LogP1.63
Rot. Bonds4

About 1-ethoxy-4,4,5,5,6,6,6-heptafluoro-1-oxohex-2-en-3-olate

1-ethoxy-4,4,5,5,6,6,6-heptafluoro-1-oxohex-2-en-3-olate (PubChem CID 4292676) has the molecular formula C8H6F7O3- and a molecular weight of 283.12 g/mol. Its IUPAC name is 1-ethoxy-4,4,5,5,6,6,6-heptafluoro-1-oxohex-2-en-3-olate.

Molecular Properties

Compound Name1-ethoxy-4,4,5,5,6,6,6-heptafluoro-1-oxohex-2-en-3-olate
PubChem CID4292676
Molecular FormulaC8H6F7O3-
Molecular Weight283.12 g/mol
Exact Mass283.02
IUPAC Name1-ethoxy-4,4,5,5,6,6,6-heptafluoro-1-oxohex-2-en-3-olate
SMILESCCOC(=O)C=C([O-])C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H7F7O3/c1-2-18-5(17)3-4(16)6(9,10)7(11,12)8(13,14)15/h3,16H,2H2,1H3/p-1
InChIKeyMTHZMPNHGWYWJT-UHFFFAOYSA-M
XLogP1.63
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-amino-4,4-difluoropent-2-enoate
CID 129278751
ethyl (Z)-4,4,4-trifluoro-3-iodobut-2-enoate
CID 10870101
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-docosafluorodecane;ethyl prop-2-enoate;hydrate
CID 175188589
1,3-diethoxy-3-oxoprop-1-en-1-olate;methane
CID 158133610
copper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate)
CID 171703399
ethyl 3-(trifluoromethyl)pent-2-enoate
CID 76705621
1,4-diethoxy-1,4-dioxobut-2-en-2-olate
CID 4255552
ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
CID 526468
ethyl (E)-8-chloro-3,4,4,5,5,6,6,7,7,8,8-undecafluorooct-2-enoate
CID 10916443
ethyl (Z)-3-bromo-3-fluoroprop-2-enoate
CID 15497380
potassium (3Z)-5-ethoxy-5-oxopenta-1,3-dien-3-olate
CID 23698904
lithium (3Z)-5-ethoxy-5-oxopenta-1,3-dien-3-olate
CID 23698905

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4,4,5,5,6,6,6-heptafluoro-1-oxohex-2-en-3-olate?
The IUPAC name of 1-ethoxy-4,4,5,5,6,6,6-heptafluoro-1-oxohex-2-en-3-olate (CID 4292676) is 1-ethoxy-4,4,5,5,6,6,6-heptafluoro-1-oxohex-2-en-3-olate.
What is the SMILES notation for 1-ethoxy-4,4,5,5,6,6,6-heptafluoro-1-oxohex-2-en-3-olate?
The canonical SMILES for 1-ethoxy-4,4,5,5,6,6,6-heptafluoro-1-oxohex-2-en-3-olate is CCOC(=O)C=C([O-])C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-ethoxy-4,4,5,5,6,6,6-heptafluoro-1-oxohex-2-en-3-olate?
The InChIKey is MTHZMPNHGWYWJT-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7F7O3/c1-2-18-5(17)3-4(16)6(9,10)7(11,12)8(13,14)15/h3,16H,2H2,1H3/p-1.
What are the key properties of 1-ethoxy-4,4,5,5,6,6,6-heptafluoro-1-oxohex-2-en-3-olate?
1-ethoxy-4,4,5,5,6,6,6-heptafluoro-1-oxohex-2-en-3-olate has a molecular weight of 283.12 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4,4,5,5,6,6,6-heptafluoro-1-oxohex-2-en-3-olate is sourced from PubChem (CID 4292676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).