3,3,3-trifluoro-2-hexoxypropanoic acid

C9H15F3O3 — CID 22913377

IUPAC3,3,3-trifluoro-2-hexoxypropanoic acid
SMILESCCCCCCOC(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H15F3O3/c1-2-3-4-5-6-15-7(8(13)14)9(10,11)12/h7H,2-6H2,1H3,(H,13,14)
InChIKeyDOJQXWYVYGGSQO-UHFFFAOYSA-N
MW228.21 g/mol
LogP2.60
Rot. Bonds7

About 3,3,3-trifluoro-2-hexoxypropanoic acid

3,3,3-trifluoro-2-hexoxypropanoic acid (PubChem CID 22913377) has the molecular formula C9H15F3O3 and a molecular weight of 228.21 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-hexoxypropanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-hexoxypropanoic acid
PubChem CID22913377
Molecular FormulaC9H15F3O3
Molecular Weight228.21 g/mol
Exact Mass228.10
IUPAC Name3,3,3-trifluoro-2-hexoxypropanoic acid
SMILESCCCCCCOC(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H15F3O3/c1-2-3-4-5-6-15-7(8(13)14)9(10,11)12/h7H,2-6H2,1H3,(H,13,14)
InChIKeyDOJQXWYVYGGSQO-UHFFFAOYSA-N
XLogP2.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-hexoxypropanoate
CID 22913455
2-butyl-2-hydroxy-3-pentoxybutanedioic acid
CID 174957568
1-phenylethyl 3,3,3-trifluoro-2-octoxypropanoate
CID 22913404
1-phenylethyl 2-decoxy-3,3,3-trifluoropropanoate
CID 22913241
(2S)-2-heptoxypropanoic acid
CID 22301798
1-(1,2,2,2-tetrafluoroethoxy)hexane
CID 152744649
3,3,3-trifluoro-2-(3,3,3-trifluoro-2-propoxypropoxy)propanoic acid
CID 141037773
2-ethoxy-2-undecoxyacetic acid
CID 122610994
2-ethoxy-2-octoxyacetic acid
CID 122612440
butyl 3,3,3-trifluoro-2-propoxypropanoate
CID 22913450
2-decoxydecanoic acid
CID 152638766
2-nonadecoxybutanedioic acid
CID 122611322

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-hexoxypropanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-hexoxypropanoic acid (CID 22913377) is 3,3,3-trifluoro-2-hexoxypropanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-hexoxypropanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-hexoxypropanoic acid is CCCCCCOC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-hexoxypropanoic acid?
The InChIKey is DOJQXWYVYGGSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O3/c1-2-3-4-5-6-15-7(8(13)14)9(10,11)12/h7H,2-6H2,1H3,(H,13,14).
What are the key properties of 3,3,3-trifluoro-2-hexoxypropanoic acid?
3,3,3-trifluoro-2-hexoxypropanoic acid has a molecular weight of 228.21 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-hexoxypropanoic acid is sourced from PubChem (CID 22913377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).