2-(trifluoromethoxy)ethyl (Z)-2-(trifluoromethoxy)pent-2-enoate

C9H10F6O4 — CID 134932606

IUPAC2-(trifluoromethoxy)ethyl (Z)-2-(trifluoromethoxy)pent-2-enoate
SMILESCC/C=C(\OC(F)(F)F)C(=O)OCCOC(F)(F)F
InChIInChI=1S/C9H10F6O4/c1-2-3-6(19-9(13,14)15)7(16)17-4-5-18-8(10,11)12/h3H,2,4-5H2,1H3/b6-3-
InChIKeyVBGFAPJHVUBSNC-UTCJRWHESA-N
MW296.16 g/mol
LogP2.90
Rot. Bonds6

About 2-(trifluoromethoxy)ethyl (Z)-2-(trifluoromethoxy)pent-2-enoate

2-(trifluoromethoxy)ethyl (Z)-2-(trifluoromethoxy)pent-2-enoate (PubChem CID 134932606) has the molecular formula C9H10F6O4 and a molecular weight of 296.16 g/mol. Its IUPAC name is 2-(trifluoromethoxy)ethyl (Z)-2-(trifluoromethoxy)pent-2-enoate.

Molecular Properties

Compound Name2-(trifluoromethoxy)ethyl (Z)-2-(trifluoromethoxy)pent-2-enoate
PubChem CID134932606
Molecular FormulaC9H10F6O4
Molecular Weight296.16 g/mol
Exact Mass296.05
IUPAC Name2-(trifluoromethoxy)ethyl (Z)-2-(trifluoromethoxy)pent-2-enoate
SMILESCC/C=C(\OC(F)(F)F)C(=O)OCCOC(F)(F)F
InChIInChI=1S/C9H10F6O4/c1-2-3-6(19-9(13,14)15)7(16)17-4-5-18-8(10,11)12/h3H,2,4-5H2,1H3/b6-3-
InChIKeyVBGFAPJHVUBSNC-UTCJRWHESA-N
XLogP2.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethoxy)ethyl (Z)-2-(trifluoromethoxy)pent-2-enoate?
The IUPAC name of 2-(trifluoromethoxy)ethyl (Z)-2-(trifluoromethoxy)pent-2-enoate (CID 134932606) is 2-(trifluoromethoxy)ethyl (Z)-2-(trifluoromethoxy)pent-2-enoate.
What is the SMILES notation for 2-(trifluoromethoxy)ethyl (Z)-2-(trifluoromethoxy)pent-2-enoate?
The canonical SMILES for 2-(trifluoromethoxy)ethyl (Z)-2-(trifluoromethoxy)pent-2-enoate is CC/C=C(\OC(F)(F)F)C(=O)OCCOC(F)(F)F.
What is the InChIKey of 2-(trifluoromethoxy)ethyl (Z)-2-(trifluoromethoxy)pent-2-enoate?
The InChIKey is VBGFAPJHVUBSNC-UTCJRWHESA-N. The full InChI is InChI=1S/C9H10F6O4/c1-2-3-6(19-9(13,14)15)7(16)17-4-5-18-8(10,11)12/h3H,2,4-5H2,1H3/b6-3-.
What are the key properties of 2-(trifluoromethoxy)ethyl (Z)-2-(trifluoromethoxy)pent-2-enoate?
2-(trifluoromethoxy)ethyl (Z)-2-(trifluoromethoxy)pent-2-enoate has a molecular weight of 296.16 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethoxy)ethyl (Z)-2-(trifluoromethoxy)pent-2-enoate is sourced from PubChem (CID 134932606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).