octan-2-yl (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate

C13H23F3O4 — CID 101034855

IUPACoctan-2-yl (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate
SMILESCCCCCCC(C)OC(=O)[C@H](OCOC)C(F)(F)F
InChIInChI=1S/C13H23F3O4/c1-4-5-6-7-8-10(2)20-12(17)11(13(14,15)16)19-9-18-3/h10-11H,4-9H2,1-3H3/t10?,11-/m0/s1
InChIKeyFKNIARIBXBJWJI-DTIOYNMSSA-N
MW300.32 g/mol
LogP3.44
Rot. Bonds10

About octan-2-yl (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate

octan-2-yl (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate (PubChem CID 101034855) has the molecular formula C13H23F3O4 and a molecular weight of 300.32 g/mol. Its IUPAC name is octan-2-yl (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate.

Molecular Properties

Compound Nameoctan-2-yl (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate
PubChem CID101034855
Molecular FormulaC13H23F3O4
Molecular Weight300.32 g/mol
Exact Mass300.15
IUPAC Nameoctan-2-yl (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate
SMILESCCCCCCC(C)OC(=O)[C@H](OCOC)C(F)(F)F
InChIInChI=1S/C13H23F3O4/c1-4-5-6-7-8-10(2)20-12(17)11(13(14,15)16)19-9-18-3/h10-11H,4-9H2,1-3H3/t10?,11-/m0/s1
InChIKeyFKNIARIBXBJWJI-DTIOYNMSSA-N
XLogP3.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of octan-2-yl (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate?
The IUPAC name of octan-2-yl (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate (CID 101034855) is octan-2-yl (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate.
What is the SMILES notation for octan-2-yl (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate?
The canonical SMILES for octan-2-yl (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate is CCCCCCC(C)OC(=O)[C@H](OCOC)C(F)(F)F.
What is the InChIKey of octan-2-yl (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate?
The InChIKey is FKNIARIBXBJWJI-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H23F3O4/c1-4-5-6-7-8-10(2)20-12(17)11(13(14,15)16)19-9-18-3/h10-11H,4-9H2,1-3H3/t10?,11-/m0/s1.
What are the key properties of octan-2-yl (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate?
octan-2-yl (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate has a molecular weight of 300.32 g/mol, XLogP of 3.44, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate is sourced from PubChem (CID 101034855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).