decan-4-yl (2S)-3,3,3-trifluoro-2-hydroxypropanoate

C13H23F3O3 — CID 101034848

IUPACdecan-4-yl (2S)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCCCCCC(CCC)OC(=O)[C@H](O)C(F)(F)F
InChIInChI=1S/C13H23F3O3/c1-3-5-6-7-9-10(8-4-2)19-12(18)11(17)13(14,15)16/h10-11,17H,3-9H2,1-2H3/t10?,11-/m0/s1
InChIKeyAONXQDRHJIABAJ-DTIOYNMSSA-N
MW284.32 g/mol
LogP3.59
Rot. Bonds9

About decan-4-yl (2S)-3,3,3-trifluoro-2-hydroxypropanoate

decan-4-yl (2S)-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 101034848) has the molecular formula C13H23F3O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is decan-4-yl (2S)-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Namedecan-4-yl (2S)-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID101034848
Molecular FormulaC13H23F3O3
Molecular Weight284.32 g/mol
Exact Mass284.16
IUPAC Namedecan-4-yl (2S)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCCCCCC(CCC)OC(=O)[C@H](O)C(F)(F)F
InChIInChI=1S/C13H23F3O3/c1-3-5-6-7-9-10(8-4-2)19-12(18)11(17)13(14,15)16/h10-11,17H,3-9H2,1-2H3/t10?,11-/m0/s1
InChIKeyAONXQDRHJIABAJ-DTIOYNMSSA-N
XLogP3.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

nonadecan-4-yl hydrogen carbonate
CID 87300318
hexadecan-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 543578
pentadecan-8-yl (2R)-2-aminopropanoate
CID 174065713
icosan-9-yl 2-aminopropanoate
CID 18625140
nonadecan-5-yl 2-chloropentanoate
CID 172761780
tert-butyl decan-4-yl carbonate
CID 88667315
heptadecan-9-yl hydrogen carbonate
CID 18183422
hexacosan-8-yl hydrogen carbonate
CID 87300461
heptacosan-14-yl hydrogen carbonate
CID 87148310
icosan-10-yl hydrogen carbonate
CID 151448549
tricosan-7-yl hydrogen carbonate
CID 87300503
(2R)-1,1,1-trifluoroundecan-2-ol
CID 2779105

Frequently Asked Questions

What is the IUPAC name of decan-4-yl (2S)-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of decan-4-yl (2S)-3,3,3-trifluoro-2-hydroxypropanoate (CID 101034848) is decan-4-yl (2S)-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for decan-4-yl (2S)-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for decan-4-yl (2S)-3,3,3-trifluoro-2-hydroxypropanoate is CCCCCCC(CCC)OC(=O)[C@H](O)C(F)(F)F.
What is the InChIKey of decan-4-yl (2S)-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is AONXQDRHJIABAJ-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H23F3O3/c1-3-5-6-7-9-10(8-4-2)19-12(18)11(17)13(14,15)16/h10-11,17H,3-9H2,1-2H3/t10?,11-/m0/s1.
What are the key properties of decan-4-yl (2S)-3,3,3-trifluoro-2-hydroxypropanoate?
decan-4-yl (2S)-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 284.32 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decan-4-yl (2S)-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 101034848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).