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

C13H18F6O4 — CID 134931930

IUPAC2-(trifluoromethoxy)ethyl (Z)-2-(trifluoromethoxy)non-2-enoate
SMILESCCCCCC/C=C(\OC(F)(F)F)C(=O)OCCOC(F)(F)F
InChIInChI=1S/C13H18F6O4/c1-2-3-4-5-6-7-10(23-13(17,18)19)11(20)21-8-9-22-12(14,15)16/h7H,2-6,8-9H2,1H3/b10-7-
InChIKeyYUHUNQRVCNJXCJ-YFHOEESVSA-N
MW352.27 g/mol
LogP4.46
Rot. Bonds10

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

2-(trifluoromethoxy)ethyl (Z)-2-(trifluoromethoxy)non-2-enoate (PubChem CID 134931930) has the molecular formula C13H18F6O4 and a molecular weight of 352.27 g/mol. Its IUPAC name is 2-(trifluoromethoxy)ethyl (Z)-2-(trifluoromethoxy)non-2-enoate.

Molecular Properties

Compound Name2-(trifluoromethoxy)ethyl (Z)-2-(trifluoromethoxy)non-2-enoate
PubChem CID134931930
Molecular FormulaC13H18F6O4
Molecular Weight352.27 g/mol
Exact Mass352.11
IUPAC Name2-(trifluoromethoxy)ethyl (Z)-2-(trifluoromethoxy)non-2-enoate
SMILESCCCCCC/C=C(\OC(F)(F)F)C(=O)OCCOC(F)(F)F
InChIInChI=1S/C13H18F6O4/c1-2-3-4-5-6-7-10(23-13(17,18)19)11(20)21-8-9-22-12(14,15)16/h7H,2-6,8-9H2,1H3/b10-7-
InChIKeyYUHUNQRVCNJXCJ-YFHOEESVSA-N
XLogP4.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 54.46
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)non-2-enoate?
The IUPAC name of 2-(trifluoromethoxy)ethyl (Z)-2-(trifluoromethoxy)non-2-enoate (CID 134931930) is 2-(trifluoromethoxy)ethyl (Z)-2-(trifluoromethoxy)non-2-enoate.
What is the SMILES notation for 2-(trifluoromethoxy)ethyl (Z)-2-(trifluoromethoxy)non-2-enoate?
The canonical SMILES for 2-(trifluoromethoxy)ethyl (Z)-2-(trifluoromethoxy)non-2-enoate is CCCCCC/C=C(\OC(F)(F)F)C(=O)OCCOC(F)(F)F.
What is the InChIKey of 2-(trifluoromethoxy)ethyl (Z)-2-(trifluoromethoxy)non-2-enoate?
The InChIKey is YUHUNQRVCNJXCJ-YFHOEESVSA-N. The full InChI is InChI=1S/C13H18F6O4/c1-2-3-4-5-6-7-10(23-13(17,18)19)11(20)21-8-9-22-12(14,15)16/h7H,2-6,8-9H2,1H3/b10-7-.
What are the key properties of 2-(trifluoromethoxy)ethyl (Z)-2-(trifluoromethoxy)non-2-enoate?
2-(trifluoromethoxy)ethyl (Z)-2-(trifluoromethoxy)non-2-enoate has a molecular weight of 352.27 g/mol, XLogP of 4.46, 10 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)non-2-enoate is sourced from PubChem (CID 134931930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).