(E)-4-ethoxy-1,1,1-trifluoro-4-hydroxybut-3-en-2-one;bis(propan-2-ol);zirconium

C12H23F3O5Zr — CID 21022158

IUPAC(E)-4-ethoxy-1,1,1-trifluoro-4-hydroxybut-3-en-2-one;bis(propan-2-ol);zirconium
SMILESCC(C)O.CC(C)O.CCO/C(O)=C/C(=O)C(F)(F)F.[Zr]
InChIInChI=1S/C6H7F3O3.2C3H8O.Zr/c1-2-12-5(11)3-4(10)6(7,8)9;2*1-3(2)4;/h3,11H,2H2,1H3;2*3-4H,1-2H3;/b5-3+;;;
InChIKeyYILJJZHWOODENQ-PTPDRMABSA-N
MW395.53 g/mol
LogP2.33
Rot. Bonds3

About (E)-4-ethoxy-1,1,1-trifluoro-4-hydroxybut-3-en-2-one;bis(propan-2-ol);zirconium

(E)-4-ethoxy-1,1,1-trifluoro-4-hydroxybut-3-en-2-one;bis(propan-2-ol);zirconium (PubChem CID 21022158) has the molecular formula C12H23F3O5Zr and a molecular weight of 395.53 g/mol. Its IUPAC name is (E)-4-ethoxy-1,1,1-trifluoro-4-hydroxybut-3-en-2-one;bis(propan-2-ol);zirconium.

Molecular Properties

Compound Name(E)-4-ethoxy-1,1,1-trifluoro-4-hydroxybut-3-en-2-one;bis(propan-2-ol);zirconium
PubChem CID21022158
Molecular FormulaC12H23F3O5Zr
Molecular Weight395.53 g/mol
Exact Mass394.05
IUPAC Name(E)-4-ethoxy-1,1,1-trifluoro-4-hydroxybut-3-en-2-one;bis(propan-2-ol);zirconium
SMILESCC(C)O.CC(C)O.CCO/C(O)=C/C(=O)C(F)(F)F.[Zr]
InChIInChI=1S/C6H7F3O3.2C3H8O.Zr/c1-2-12-5(11)3-4(10)6(7,8)9;2*1-3(2)4;/h3,11H,2H2,1H3;2*3-4H,1-2H3;/b5-3+;;;
InChIKeyYILJJZHWOODENQ-PTPDRMABSA-N
XLogP2.33
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(4-ethoxy-4-hydroxybut-3-en-2-one);bis(propan-2-ol);titanium
CID 137316213
(Z)-4-ethoxy-4-hydroxybut-3-en-2-one;(E)-4-ethoxy-4-hydroxybut-3-en-2-one;bis(propan-2-ol);titanium
CID 137156391
(E)-4-[[(2R)-butan-2-yl]amino]-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 96551762
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
ethyl 2-[[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]amino]acetate
CID 15930970
ethyl (E,2Z)-6,6,6-trifluoro-2-(1-hydroxyethylidene)-5-oxohex-3-enoate
CID 170661182
acetic acid;ethyl acetate;propan-2-ol
CID 23298224
ethyl acetate;bis(propan-2-ol)
CID 87186921
diethyl 2-methylpropanedioate;zirconium
CID 174876844
(E)-4-anilino-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 134921259
ethyl acetate;propan-2-ol;hydrate
CID 22041847

Frequently Asked Questions

What is the IUPAC name of (E)-4-ethoxy-1,1,1-trifluoro-4-hydroxybut-3-en-2-one;bis(propan-2-ol);zirconium?
The IUPAC name of (E)-4-ethoxy-1,1,1-trifluoro-4-hydroxybut-3-en-2-one;bis(propan-2-ol);zirconium (CID 21022158) is (E)-4-ethoxy-1,1,1-trifluoro-4-hydroxybut-3-en-2-one;bis(propan-2-ol);zirconium.
What is the SMILES notation for (E)-4-ethoxy-1,1,1-trifluoro-4-hydroxybut-3-en-2-one;bis(propan-2-ol);zirconium?
The canonical SMILES for (E)-4-ethoxy-1,1,1-trifluoro-4-hydroxybut-3-en-2-one;bis(propan-2-ol);zirconium is CC(C)O.CC(C)O.CCO/C(O)=C/C(=O)C(F)(F)F.[Zr].
What is the InChIKey of (E)-4-ethoxy-1,1,1-trifluoro-4-hydroxybut-3-en-2-one;bis(propan-2-ol);zirconium?
The InChIKey is YILJJZHWOODENQ-PTPDRMABSA-N. The full InChI is InChI=1S/C6H7F3O3.2C3H8O.Zr/c1-2-12-5(11)3-4(10)6(7,8)9;2*1-3(2)4;/h3,11H,2H2,1H3;2*3-4H,1-2H3;/b5-3+;;;.
What are the key properties of (E)-4-ethoxy-1,1,1-trifluoro-4-hydroxybut-3-en-2-one;bis(propan-2-ol);zirconium?
(E)-4-ethoxy-1,1,1-trifluoro-4-hydroxybut-3-en-2-one;bis(propan-2-ol);zirconium has a molecular weight of 395.53 g/mol, XLogP of 2.33, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-ethoxy-1,1,1-trifluoro-4-hydroxybut-3-en-2-one;bis(propan-2-ol);zirconium is sourced from PubChem (CID 21022158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).