(Z)-4-butan-2-yloxy-1,1,1,5,5,5-hexafluoropent-3-en-2-one;iron

C9H9F6FeO2- — CID 143646929

IUPAC(Z)-4-butan-2-yloxy-1,1,1,5,5,5-hexafluoropent-3-en-2-one;iron
SMILESCC[C-](C)O/C(=C\C(=O)C(F)(F)F)C(F)(F)F.[Fe]
InChIInChI=1S/C9H9F6O2.Fe/c1-3-5(2)17-7(9(13,14)15)4-6(16)8(10,11)12;/h4H,3H2,1-2H3;/q-1;/b7-4-;
InChIKeyJIFGTNBDUVDTMH-ZULQGGHCSA-N
MW319.00 g/mol
LogP3.54
Rot. Bonds4

About (Z)-4-butan-2-yloxy-1,1,1,5,5,5-hexafluoropent-3-en-2-one;iron

(Z)-4-butan-2-yloxy-1,1,1,5,5,5-hexafluoropent-3-en-2-one;iron (PubChem CID 143646929) has the molecular formula C9H9F6FeO2- and a molecular weight of 319.00 g/mol. Its IUPAC name is (Z)-4-butan-2-yloxy-1,1,1,5,5,5-hexafluoropent-3-en-2-one;iron.

Molecular Properties

Compound Name(Z)-4-butan-2-yloxy-1,1,1,5,5,5-hexafluoropent-3-en-2-one;iron
PubChem CID143646929
Molecular FormulaC9H9F6FeO2-
Molecular Weight319.00 g/mol
Exact Mass318.99
IUPAC Name(Z)-4-butan-2-yloxy-1,1,1,5,5,5-hexafluoropent-3-en-2-one;iron
SMILESCC[C-](C)O/C(=C\C(=O)C(F)(F)F)C(F)(F)F.[Fe]
InChIInChI=1S/C9H9F6O2.Fe/c1-3-5(2)17-7(9(13,14)15)4-6(16)8(10,11)12;/h4H,3H2,1-2H3;/q-1;/b7-4-;
InChIKeyJIFGTNBDUVDTMH-ZULQGGHCSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.00
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tris[[(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl]oxy]praseodymium
CID 136623042
(Z)-1,1,1,5,5,5-hexafluoro-4-propan-2-yloxypent-3-en-2-one
CID 118327341
(Z)-4-bis[[(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl]oxy]alumanyloxy-1,1,1,5,5,5-hexafluoropent-3-en-2-one
CID 16686025
(Z)-1,1,1,5,5,5-hexafluoro-4-[(Z)-4-oxopent-2-en-2-yl]peroxypent-3-en-2-one
CID 166460707
(Z)-1,1,1-trifluoro-4-methoxyhex-3-en-2-one
CID 15475218
(3Z,7Z)-1,1,1,10,10,10-hexafluoro-4,7-dimethoxydeca-3,7-diene-2,9-dione
CID 24786506
4-ethoxy-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one
CID 72745242
(Z)-4-(diethylamino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 124647789
(Z)-1,1,1,5,5,5-hexafluoro-4-phenoxypent-3-en-2-one
CID 11811257
(E)-4-ethoxy-1,1,1-trifluoro-4-hydroxybut-3-en-2-one;bis(propan-2-ol);zirconium
CID 21022158
bis((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);hex-3-yne;silver
CID 134901431
ethyl 2-[[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]amino]acetate
CID 15930970

Frequently Asked Questions

What is the IUPAC name of (Z)-4-butan-2-yloxy-1,1,1,5,5,5-hexafluoropent-3-en-2-one;iron?
The IUPAC name of (Z)-4-butan-2-yloxy-1,1,1,5,5,5-hexafluoropent-3-en-2-one;iron (CID 143646929) is (Z)-4-butan-2-yloxy-1,1,1,5,5,5-hexafluoropent-3-en-2-one;iron.
What is the SMILES notation for (Z)-4-butan-2-yloxy-1,1,1,5,5,5-hexafluoropent-3-en-2-one;iron?
The canonical SMILES for (Z)-4-butan-2-yloxy-1,1,1,5,5,5-hexafluoropent-3-en-2-one;iron is CC[C-](C)O/C(=C\C(=O)C(F)(F)F)C(F)(F)F.[Fe].
What is the InChIKey of (Z)-4-butan-2-yloxy-1,1,1,5,5,5-hexafluoropent-3-en-2-one;iron?
The InChIKey is JIFGTNBDUVDTMH-ZULQGGHCSA-N. The full InChI is InChI=1S/C9H9F6O2.Fe/c1-3-5(2)17-7(9(13,14)15)4-6(16)8(10,11)12;/h4H,3H2,1-2H3;/q-1;/b7-4-;.
What are the key properties of (Z)-4-butan-2-yloxy-1,1,1,5,5,5-hexafluoropent-3-en-2-one;iron?
(Z)-4-butan-2-yloxy-1,1,1,5,5,5-hexafluoropent-3-en-2-one;iron has a molecular weight of 319.00 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-butan-2-yloxy-1,1,1,5,5,5-hexafluoropent-3-en-2-one;iron is sourced from PubChem (CID 143646929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).