ethyl 3-acetyloxy-4,4,4-trifluoro-2-methylbut-2-enoate

C9H11F3O4 — CID 139785703

IUPACethyl 3-acetyloxy-4,4,4-trifluoro-2-methylbut-2-enoate
SMILESCCOC(=O)C(C)=C(OC(C)=O)C(F)(F)F
InChIInChI=1S/C9H11F3O4/c1-4-15-8(14)5(2)7(9(10,11)12)16-6(3)13/h4H2,1-3H3
InChIKeyMNTTYXZPZAHMTM-UHFFFAOYSA-N
MW240.18 g/mol
LogP1.95
Rot. Bonds3

About ethyl 3-acetyloxy-4,4,4-trifluoro-2-methylbut-2-enoate

ethyl 3-acetyloxy-4,4,4-trifluoro-2-methylbut-2-enoate (PubChem CID 139785703) has the molecular formula C9H11F3O4 and a molecular weight of 240.18 g/mol. Its IUPAC name is ethyl 3-acetyloxy-4,4,4-trifluoro-2-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl 3-acetyloxy-4,4,4-trifluoro-2-methylbut-2-enoate
PubChem CID139785703
Molecular FormulaC9H11F3O4
Molecular Weight240.18 g/mol
Exact Mass240.06
IUPAC Nameethyl 3-acetyloxy-4,4,4-trifluoro-2-methylbut-2-enoate
SMILESCCOC(=O)C(C)=C(OC(C)=O)C(F)(F)F
InChIInChI=1S/C9H11F3O4/c1-4-15-8(14)5(2)7(9(10,11)12)16-6(3)13/h4H2,1-3H3
InChIKeyMNTTYXZPZAHMTM-UHFFFAOYSA-N
XLogP1.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 51.95
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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Related Compounds

Methyl ethyl trifluoromethylmaleate
CID 12121556
ethyl (E)-2-methyl-3-(trifluoromethylsulfonyloxy)but-2-enoate
CID 11108601
ethyl (Z)-3-ethoxy-4,4,4-trifluorobut-2-enoate
CID 10822404
ethyl (E)-3-ethoxy-2,4,4,4-tetrafluorobut-2-enoate
CID 101696745
2-(Trifluoromethoxy)ethyl 3-methyl-2-(trifluoromethoxy)but-2-enoate
CID 134932235
ethyl (E)-3-ethoxy-2-methylbut-2-enoate
CID 12224759
ethyl (2E)-5-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-oxathiole-4-carboxylate
CID 5364029
diethyl (E)-2-fluoro-3-methylbut-2-enedioate
CID 11321655
methyl (E)-3-ethoxy-2,4,4,4-tetrafluorobut-2-enoate
CID 12809704
ethyl (Z)-3,4,4,4-tetrafluoro-2-methylbut-2-enoate
CID 13267241
1-O-ethyl 4-O-methyl (E)-2-fluoro-3-methylbut-2-enedioate
CID 15191906
propyl (E)-2,4,4,4-tetrafluoro-3-propoxybut-2-enoate
CID 21731454

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyloxy-4,4,4-trifluoro-2-methylbut-2-enoate?
The IUPAC name of ethyl 3-acetyloxy-4,4,4-trifluoro-2-methylbut-2-enoate (CID 139785703) is ethyl 3-acetyloxy-4,4,4-trifluoro-2-methylbut-2-enoate.
What is the SMILES notation for ethyl 3-acetyloxy-4,4,4-trifluoro-2-methylbut-2-enoate?
The canonical SMILES for ethyl 3-acetyloxy-4,4,4-trifluoro-2-methylbut-2-enoate is CCOC(=O)C(C)=C(OC(C)=O)C(F)(F)F.
What is the InChIKey of ethyl 3-acetyloxy-4,4,4-trifluoro-2-methylbut-2-enoate?
The InChIKey is MNTTYXZPZAHMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O4/c1-4-15-8(14)5(2)7(9(10,11)12)16-6(3)13/h4H2,1-3H3.
What are the key properties of ethyl 3-acetyloxy-4,4,4-trifluoro-2-methylbut-2-enoate?
ethyl 3-acetyloxy-4,4,4-trifluoro-2-methylbut-2-enoate has a molecular weight of 240.18 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyloxy-4,4,4-trifluoro-2-methylbut-2-enoate is sourced from PubChem (CID 139785703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).