1,1,1-trifluoro-5-(3-methylbutoxy)pentan-3-one

C10H17F3O2 — CID 115002299

IUPAC1,1,1-trifluoro-5-(3-methylbutoxy)pentan-3-one
SMILESCC(C)CCOCCC(=O)CC(F)(F)F
InChIInChI=1S/C10H17F3O2/c1-8(2)3-5-15-6-4-9(14)7-10(11,12)13/h8H,3-7H2,1-2H3
InChIKeyYROUEQDMCSPMGB-UHFFFAOYSA-N
MW226.24 g/mol
LogP2.96
Rot. Bonds7

About 1,1,1-trifluoro-5-(3-methylbutoxy)pentan-3-one

1,1,1-trifluoro-5-(3-methylbutoxy)pentan-3-one (PubChem CID 115002299) has the molecular formula C10H17F3O2 and a molecular weight of 226.24 g/mol. Its IUPAC name is 1,1,1-trifluoro-5-(3-methylbutoxy)pentan-3-one.

Molecular Properties

Compound Name1,1,1-trifluoro-5-(3-methylbutoxy)pentan-3-one
PubChem CID115002299
Molecular FormulaC10H17F3O2
Molecular Weight226.24 g/mol
Exact Mass226.12
IUPAC Name1,1,1-trifluoro-5-(3-methylbutoxy)pentan-3-one
SMILESCC(C)CCOCCC(=O)CC(F)(F)F
InChIInChI=1S/C10H17F3O2/c1-8(2)3-5-15-6-4-9(14)7-10(11,12)13/h8H,3-7H2,1-2H3
InChIKeyYROUEQDMCSPMGB-UHFFFAOYSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-6-methylheptan-3-one
CID 62620055
5-methyl-1-(3-methylbutoxy)hexan-3-one
CID 114998670
ethane;3-methyl-1-(2,2,2-trifluoroethoxy)butane
CID 153342663
3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]butane
CID 171600515
5-methyl-1-(5-methyl-3-oxohexoxy)hexan-3-one
CID 57139233
7-methyl-1-[2-[2-[2-(6-methyl-3-oxoheptoxy)ethoxy]ethoxy]ethoxy]octan-4-one
CID 157073137
6-(3-methylbutoxy)-1-propan-2-yloxyhexan-3-one
CID 148918739
3-methyl-1-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane
CID 118631027
gallane;3-methyl-1-(3-methylbutoxy)butane
CID 174967258
6-(3-methylbutoxy)-1-propan-2-yloxyhexan-3-one;3-methyl-1-propan-2-yloxybutane
CID 162169211
1-(3-methylbutoxy)heptan-4-one
CID 61484387
14-methyl-1-(3-methylbutoxy)pentadecane-4,8-dione
CID 163560833

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-5-(3-methylbutoxy)pentan-3-one?
The IUPAC name of 1,1,1-trifluoro-5-(3-methylbutoxy)pentan-3-one (CID 115002299) is 1,1,1-trifluoro-5-(3-methylbutoxy)pentan-3-one.
What is the SMILES notation for 1,1,1-trifluoro-5-(3-methylbutoxy)pentan-3-one?
The canonical SMILES for 1,1,1-trifluoro-5-(3-methylbutoxy)pentan-3-one is CC(C)CCOCCC(=O)CC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-5-(3-methylbutoxy)pentan-3-one?
The InChIKey is YROUEQDMCSPMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O2/c1-8(2)3-5-15-6-4-9(14)7-10(11,12)13/h8H,3-7H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-5-(3-methylbutoxy)pentan-3-one?
1,1,1-trifluoro-5-(3-methylbutoxy)pentan-3-one has a molecular weight of 226.24 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-5-(3-methylbutoxy)pentan-3-one is sourced from PubChem (CID 115002299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).