ethyl (Z)-2-acetyloxy-4,4,4-trifluorobut-2-enoate

C8H9F3O4 — CID 102451584

IUPACethyl (Z)-2-acetyloxy-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C(=C/C(F)(F)F)OC(C)=O
InChIInChI=1S/C8H9F3O4/c1-3-14-7(13)6(15-5(2)12)4-8(9,10)11/h4H,3H2,1-2H3/b6-4-
InChIKeyYNOPDMQBFIBPMK-XQRVVYSFSA-N
MW226.15 g/mol
LogP1.56
Rot. Bonds3

About ethyl (Z)-2-acetyloxy-4,4,4-trifluorobut-2-enoate

ethyl (Z)-2-acetyloxy-4,4,4-trifluorobut-2-enoate (PubChem CID 102451584) has the molecular formula C8H9F3O4 and a molecular weight of 226.15 g/mol. Its IUPAC name is ethyl (Z)-2-acetyloxy-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-acetyloxy-4,4,4-trifluorobut-2-enoate
PubChem CID102451584
Molecular FormulaC8H9F3O4
Molecular Weight226.15 g/mol
Exact Mass226.05
IUPAC Nameethyl (Z)-2-acetyloxy-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C(=C/C(F)(F)F)OC(C)=O
InChIInChI=1S/C8H9F3O4/c1-3-14-7(13)6(15-5(2)12)4-8(9,10)11/h4H,3H2,1-2H3/b6-4-
InChIKeyYNOPDMQBFIBPMK-XQRVVYSFSA-N
XLogP1.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.15
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-acetyloxy-4,4,4-trifluorobut-2-enoate?
The IUPAC name of ethyl (Z)-2-acetyloxy-4,4,4-trifluorobut-2-enoate (CID 102451584) is ethyl (Z)-2-acetyloxy-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for ethyl (Z)-2-acetyloxy-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for ethyl (Z)-2-acetyloxy-4,4,4-trifluorobut-2-enoate is CCOC(=O)/C(=C/C(F)(F)F)OC(C)=O.
What is the InChIKey of ethyl (Z)-2-acetyloxy-4,4,4-trifluorobut-2-enoate?
The InChIKey is YNOPDMQBFIBPMK-XQRVVYSFSA-N. The full InChI is InChI=1S/C8H9F3O4/c1-3-14-7(13)6(15-5(2)12)4-8(9,10)11/h4H,3H2,1-2H3/b6-4-.
What are the key properties of ethyl (Z)-2-acetyloxy-4,4,4-trifluorobut-2-enoate?
ethyl (Z)-2-acetyloxy-4,4,4-trifluorobut-2-enoate has a molecular weight of 226.15 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-acetyloxy-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 102451584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).