2,2,2-trifluoroethyl (Z)-2,5-dimethylhex-3-enoate

C10H15F3O2 — CID 88559844

IUPAC2,2,2-trifluoroethyl (Z)-2,5-dimethylhex-3-enoate
SMILESCC(C)/C=C\C(C)C(=O)OCC(F)(F)F
InChIInChI=1S/C10H15F3O2/c1-7(2)4-5-8(3)9(14)15-6-10(11,12)13/h4-5,7-8H,6H2,1-3H3/b5-4-
InChIKeyUWVCVTIMYPMNOE-PLNGDYQASA-N
MW224.22 g/mol
LogP2.94
Rot. Bonds4

About 2,2,2-trifluoroethyl (Z)-2,5-dimethylhex-3-enoate

2,2,2-trifluoroethyl (Z)-2,5-dimethylhex-3-enoate (PubChem CID 88559844) has the molecular formula C10H15F3O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (Z)-2,5-dimethylhex-3-enoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (Z)-2,5-dimethylhex-3-enoate
PubChem CID88559844
Molecular FormulaC10H15F3O2
Molecular Weight224.22 g/mol
Exact Mass224.10
IUPAC Name2,2,2-trifluoroethyl (Z)-2,5-dimethylhex-3-enoate
SMILESCC(C)/C=C\C(C)C(=O)OCC(F)(F)F
InChIInChI=1S/C10H15F3O2/c1-7(2)4-5-8(3)9(14)15-6-10(11,12)13/h4-5,7-8H,6H2,1-3H3/b5-4-
InChIKeyUWVCVTIMYPMNOE-PLNGDYQASA-N
XLogP2.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (Z)-2,5-dimethylhex-3-enoate?
The IUPAC name of 2,2,2-trifluoroethyl (Z)-2,5-dimethylhex-3-enoate (CID 88559844) is 2,2,2-trifluoroethyl (Z)-2,5-dimethylhex-3-enoate.
What is the SMILES notation for 2,2,2-trifluoroethyl (Z)-2,5-dimethylhex-3-enoate?
The canonical SMILES for 2,2,2-trifluoroethyl (Z)-2,5-dimethylhex-3-enoate is CC(C)/C=C\C(C)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl (Z)-2,5-dimethylhex-3-enoate?
The InChIKey is UWVCVTIMYPMNOE-PLNGDYQASA-N. The full InChI is InChI=1S/C10H15F3O2/c1-7(2)4-5-8(3)9(14)15-6-10(11,12)13/h4-5,7-8H,6H2,1-3H3/b5-4-.
What are the key properties of 2,2,2-trifluoroethyl (Z)-2,5-dimethylhex-3-enoate?
2,2,2-trifluoroethyl (Z)-2,5-dimethylhex-3-enoate has a molecular weight of 224.22 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (Z)-2,5-dimethylhex-3-enoate is sourced from PubChem (CID 88559844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).