butyl 3,3,3-trifluoro-2-hexoxypropanoate

C13H23F3O3 — CID 22913455

IUPACbutyl 3,3,3-trifluoro-2-hexoxypropanoate
SMILESCCCCCCOC(C(=O)OCCCC)C(F)(F)F
InChIInChI=1S/C13H23F3O3/c1-3-5-7-8-10-18-11(13(14,15)16)12(17)19-9-6-4-2/h11H,3-10H2,1-2H3
InChIKeyYBBTVZYDOBJMEQ-UHFFFAOYSA-N
MW284.32 g/mol
LogP3.86
Rot. Bonds10

About butyl 3,3,3-trifluoro-2-hexoxypropanoate

butyl 3,3,3-trifluoro-2-hexoxypropanoate (PubChem CID 22913455) has the molecular formula C13H23F3O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is butyl 3,3,3-trifluoro-2-hexoxypropanoate.

Molecular Properties

Compound Namebutyl 3,3,3-trifluoro-2-hexoxypropanoate
PubChem CID22913455
Molecular FormulaC13H23F3O3
Molecular Weight284.32 g/mol
Exact Mass284.16
IUPAC Namebutyl 3,3,3-trifluoro-2-hexoxypropanoate
SMILESCCCCCCOC(C(=O)OCCCC)C(F)(F)F
InChIInChI=1S/C13H23F3O3/c1-3-5-7-8-10-18-11(13(14,15)16)12(17)19-9-6-4-2/h11H,3-10H2,1-2H3
InChIKeyYBBTVZYDOBJMEQ-UHFFFAOYSA-N
XLogP3.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 3,3,3-trifluoro-2-propoxypropanoate
CID 22913450
3,3,3-trifluoro-2-hexoxypropanoic acid
CID 22913377
butyl 2-(trifluoromethyl)octanoate
CID 87943129
1-phenylethyl 3,3,3-trifluoro-2-octoxypropanoate
CID 22913404
1-phenylethyl 2-decoxy-3,3,3-trifluoropropanoate
CID 22913241
[4-(1,1,1-trifluoro-3-oxo-3-pentoxypropan-2-yl)oxycarbonylphenyl] 4-hexoxybenzoate
CID 22913511
[4-(3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate
CID 23198270
tetracosyl 2,2,2-trifluoroacetate
CID 91692950
tricosyl 2,2,2-trifluoroacetate
CID 14574257
dihexyl 2,2-difluoropropanedioate
CID 154336764
octyl 2,2,2-trifluoroacetate
CID 520219
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962

Frequently Asked Questions

What is the IUPAC name of butyl 3,3,3-trifluoro-2-hexoxypropanoate?
The IUPAC name of butyl 3,3,3-trifluoro-2-hexoxypropanoate (CID 22913455) is butyl 3,3,3-trifluoro-2-hexoxypropanoate.
What is the SMILES notation for butyl 3,3,3-trifluoro-2-hexoxypropanoate?
The canonical SMILES for butyl 3,3,3-trifluoro-2-hexoxypropanoate is CCCCCCOC(C(=O)OCCCC)C(F)(F)F.
What is the InChIKey of butyl 3,3,3-trifluoro-2-hexoxypropanoate?
The InChIKey is YBBTVZYDOBJMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3O3/c1-3-5-7-8-10-18-11(13(14,15)16)12(17)19-9-6-4-2/h11H,3-10H2,1-2H3.
What are the key properties of butyl 3,3,3-trifluoro-2-hexoxypropanoate?
butyl 3,3,3-trifluoro-2-hexoxypropanoate has a molecular weight of 284.32 g/mol, XLogP of 3.86, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3,3,3-trifluoro-2-hexoxypropanoate is sourced from PubChem (CID 22913455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).