5-methylidene-1-(2,2,2-trifluoroethoxy)heptan-3-one

C10H15F3O2 — CID 103146851

IUPAC5-methylidene-1-(2,2,2-trifluoroethoxy)heptan-3-one
SMILESC=C(CC)CC(=O)CCOCC(F)(F)F
InChIInChI=1S/C10H15F3O2/c1-3-8(2)6-9(14)4-5-15-7-10(11,12)13/h2-7H2,1H3
InChIKeyAUPWIFRYTMACIX-UHFFFAOYSA-N
MW224.22 g/mol
LogP2.88
Rot. Bonds7

About 5-methylidene-1-(2,2,2-trifluoroethoxy)heptan-3-one

5-methylidene-1-(2,2,2-trifluoroethoxy)heptan-3-one (PubChem CID 103146851) has the molecular formula C10H15F3O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is 5-methylidene-1-(2,2,2-trifluoroethoxy)heptan-3-one.

Molecular Properties

Compound Name5-methylidene-1-(2,2,2-trifluoroethoxy)heptan-3-one
PubChem CID103146851
Molecular FormulaC10H15F3O2
Molecular Weight224.22 g/mol
Exact Mass224.10
IUPAC Name5-methylidene-1-(2,2,2-trifluoroethoxy)heptan-3-one
SMILESC=C(CC)CC(=O)CCOCC(F)(F)F
InChIInChI=1S/C10H15F3O2/c1-3-8(2)6-9(14)4-5-15-7-10(11,12)13/h2-7H2,1H3
InChIKeyAUPWIFRYTMACIX-UHFFFAOYSA-N
XLogP2.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methylidene-1-(2,2,2-trifluoroethoxy)heptan-3-one?
The IUPAC name of 5-methylidene-1-(2,2,2-trifluoroethoxy)heptan-3-one (CID 103146851) is 5-methylidene-1-(2,2,2-trifluoroethoxy)heptan-3-one.
What is the SMILES notation for 5-methylidene-1-(2,2,2-trifluoroethoxy)heptan-3-one?
The canonical SMILES for 5-methylidene-1-(2,2,2-trifluoroethoxy)heptan-3-one is C=C(CC)CC(=O)CCOCC(F)(F)F.
What is the InChIKey of 5-methylidene-1-(2,2,2-trifluoroethoxy)heptan-3-one?
The InChIKey is AUPWIFRYTMACIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O2/c1-3-8(2)6-9(14)4-5-15-7-10(11,12)13/h2-7H2,1H3.
What are the key properties of 5-methylidene-1-(2,2,2-trifluoroethoxy)heptan-3-one?
5-methylidene-1-(2,2,2-trifluoroethoxy)heptan-3-one has a molecular weight of 224.22 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-1-(2,2,2-trifluoroethoxy)heptan-3-one is sourced from PubChem (CID 103146851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).