1-(2,2,2-trifluoroethoxy)oct-7-en-3-one

C10H15F3O2 — CID 103146988

IUPAC1-(2,2,2-trifluoroethoxy)oct-7-en-3-one
SMILESC=CCCCC(=O)CCOCC(F)(F)F
InChIInChI=1S/C10H15F3O2/c1-2-3-4-5-9(14)6-7-15-8-10(11,12)13/h2H,1,3-8H2
InChIKeyMBRLIRBCFYYDEV-UHFFFAOYSA-N
MW224.22 g/mol
LogP2.88
Rot. Bonds8

About 1-(2,2,2-trifluoroethoxy)oct-7-en-3-one

1-(2,2,2-trifluoroethoxy)oct-7-en-3-one (PubChem CID 103146988) has the molecular formula C10H15F3O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethoxy)oct-7-en-3-one.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethoxy)oct-7-en-3-one
PubChem CID103146988
Molecular FormulaC10H15F3O2
Molecular Weight224.22 g/mol
Exact Mass224.10
IUPAC Name1-(2,2,2-trifluoroethoxy)oct-7-en-3-one
SMILESC=CCCCC(=O)CCOCC(F)(F)F
InChIInChI=1S/C10H15F3O2/c1-2-3-4-5-9(14)6-7-15-8-10(11,12)13/h2H,1,3-8H2
InChIKeyMBRLIRBCFYYDEV-UHFFFAOYSA-N
XLogP2.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
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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Related Compounds

5-(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctoxy)pent-1-en-3-one
CID 157944922
5-Methylidene-1-(2,2,2-trifluoroethoxy)heptan-3-one
CID 103146851
1-(2,2,2-Trifluoroethoxy)hex-5-en-3-one
CID 103146887
1-(2,2,2-Trifluoroethoxy)hept-6-en-3-one
CID 103146921
6-Methyl-1-(2,2,2-trifluoroethoxy)hept-6-en-3-one
CID 103147013
1-(2,2-Difluoroethoxy)-5-methylideneheptan-3-one
CID 103147143
1-(2,2-Difluoroethoxy)hex-5-en-3-one
CID 103147195
1-(2,2-Difluoroethoxy)hept-6-en-3-one
CID 103147241
1-(2,2-Difluoroethoxy)oct-7-en-3-one
CID 103147323
1-(2,2-Difluoroethoxy)-6-methylhept-6-en-3-one
CID 103147351
1-(2,2,2-Trifluoroethoxy)hept-6-en-2-one
CID 103214140
1-(2,2,2-Trifluoroethoxy)dec-9-en-3-one
CID 107008427

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethoxy)oct-7-en-3-one?
The IUPAC name of 1-(2,2,2-trifluoroethoxy)oct-7-en-3-one (CID 103146988) is 1-(2,2,2-trifluoroethoxy)oct-7-en-3-one.
What is the SMILES notation for 1-(2,2,2-trifluoroethoxy)oct-7-en-3-one?
The canonical SMILES for 1-(2,2,2-trifluoroethoxy)oct-7-en-3-one is C=CCCCC(=O)CCOCC(F)(F)F.
What is the InChIKey of 1-(2,2,2-trifluoroethoxy)oct-7-en-3-one?
The InChIKey is MBRLIRBCFYYDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O2/c1-2-3-4-5-9(14)6-7-15-8-10(11,12)13/h2H,1,3-8H2.
What are the key properties of 1-(2,2,2-trifluoroethoxy)oct-7-en-3-one?
1-(2,2,2-trifluoroethoxy)oct-7-en-3-one has a molecular weight of 224.22 g/mol, XLogP of 2.88, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethoxy)oct-7-en-3-one is sourced from PubChem (CID 103146988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).