6-methyl-1-(2,2,2-trifluoroethoxy)hept-6-en-3-one

C10H15F3O2 — CID 103147013

IUPAC6-methyl-1-(2,2,2-trifluoroethoxy)hept-6-en-3-one
SMILESC=C(C)CCC(=O)CCOCC(F)(F)F
InChIInChI=1S/C10H15F3O2/c1-8(2)3-4-9(14)5-6-15-7-10(11,12)13/h1,3-7H2,2H3
InChIKeyAEOKMMVMMMTAMN-UHFFFAOYSA-N
MW224.22 g/mol
LogP2.88
Rot. Bonds7

About 6-methyl-1-(2,2,2-trifluoroethoxy)hept-6-en-3-one

6-methyl-1-(2,2,2-trifluoroethoxy)hept-6-en-3-one (PubChem CID 103147013) has the molecular formula C10H15F3O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is 6-methyl-1-(2,2,2-trifluoroethoxy)hept-6-en-3-one.

Molecular Properties

Compound Name6-methyl-1-(2,2,2-trifluoroethoxy)hept-6-en-3-one
PubChem CID103147013
Molecular FormulaC10H15F3O2
Molecular Weight224.22 g/mol
Exact Mass224.10
IUPAC Name6-methyl-1-(2,2,2-trifluoroethoxy)hept-6-en-3-one
SMILESC=C(C)CCC(=O)CCOCC(F)(F)F
InChIInChI=1S/C10H15F3O2/c1-8(2)3-4-9(14)5-6-15-7-10(11,12)13/h1,3-7H2,2H3
InChIKeyAEOKMMVMMMTAMN-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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Related Compounds

5-Methyl-1-(2,2,2-trifluoroethoxy)hex-5-en-3-one
CID 103146804
5-Methylidene-1-(2,2,2-trifluoroethoxy)heptan-3-one
CID 103146851
1-(3,4-dihydro-2H-pyran-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103146866
1-(2,2,2-Trifluoroethoxy)oct-7-en-3-one
CID 103146988
1-(2,2-Difluoroethoxy)-5-methylhex-5-en-3-one
CID 103147075
1-(2,2-Difluoroethoxy)-5-methylideneheptan-3-one
CID 103147143
3-(2,2-difluoroethoxy)-1-(3,4-dihydro-2H-pyran-5-yl)propan-1-one
CID 103147160
1-(2,2-Difluoroethoxy)oct-7-en-3-one
CID 103147323
1-(2,2-Difluoroethoxy)-6-methylhept-6-en-3-one
CID 103147351
4-Methylidene-1-(2,2,2-trifluoroethoxy)hexan-2-one
CID 103214228
5-Methyl-1-(2,2,2-trifluoroethoxy)hex-5-en-2-one
CID 103214382
1-Methoxy-5-methylideneheptan-3-one
CID 66046234

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(2,2,2-trifluoroethoxy)hept-6-en-3-one?
The IUPAC name of 6-methyl-1-(2,2,2-trifluoroethoxy)hept-6-en-3-one (CID 103147013) is 6-methyl-1-(2,2,2-trifluoroethoxy)hept-6-en-3-one.
What is the SMILES notation for 6-methyl-1-(2,2,2-trifluoroethoxy)hept-6-en-3-one?
The canonical SMILES for 6-methyl-1-(2,2,2-trifluoroethoxy)hept-6-en-3-one is C=C(C)CCC(=O)CCOCC(F)(F)F.
What is the InChIKey of 6-methyl-1-(2,2,2-trifluoroethoxy)hept-6-en-3-one?
The InChIKey is AEOKMMVMMMTAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O2/c1-8(2)3-4-9(14)5-6-15-7-10(11,12)13/h1,3-7H2,2H3.
What are the key properties of 6-methyl-1-(2,2,2-trifluoroethoxy)hept-6-en-3-one?
6-methyl-1-(2,2,2-trifluoroethoxy)hept-6-en-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 6-methyl-1-(2,2,2-trifluoroethoxy)hept-6-en-3-one is sourced from PubChem (CID 103147013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).