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

C15H27F3O4 — CID 15468347

IUPACdecan-2-yl (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate
SMILESCCCCCCCCC(C)OC(=O)[C@H](OCOC)C(F)(F)F
InChIInChI=1S/C15H27F3O4/c1-4-5-6-7-8-9-10-12(2)22-14(19)13(15(16,17)18)21-11-20-3/h12-13H,4-11H2,1-3H3/t12?,13-/m0/s1
InChIKeyVIXRYJAVFCUIDJ-ABLWVSNPSA-N
MW328.37 g/mol
LogP4.22
Rot. Bonds12

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

decan-2-yl (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate (PubChem CID 15468347) has the molecular formula C15H27F3O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is decan-2-yl (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate.

Molecular Properties

Compound Namedecan-2-yl (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate
PubChem CID15468347
Molecular FormulaC15H27F3O4
Molecular Weight328.37 g/mol
Exact Mass328.19
IUPAC Namedecan-2-yl (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate
SMILESCCCCCCCCC(C)OC(=O)[C@H](OCOC)C(F)(F)F
InChIInChI=1S/C15H27F3O4/c1-4-5-6-7-8-9-10-12(2)22-14(19)13(15(16,17)18)21-11-20-3/h12-13H,4-11H2,1-3H3/t12?,13-/m0/s1
InChIKeyVIXRYJAVFCUIDJ-ABLWVSNPSA-N
XLogP4.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.22
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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Related Compounds

octan-2-yl (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate
CID 101034855
2-(methoxymethoxy)nonane
CID 13203850
tridecan-2-yl 2,2,2-trifluoroacetate
CID 536345
decan-2-yl 2-hydroxypropanoate
CID 118918104
octadecan-2-yl 2-methylnonadecanoate
CID 58960721
[(2R)-octan-2-yl] carbonofluoridate
CID 135080787
dodecan-2-yl carbamate
CID 87166225
nonan-2-yl carbamate
CID 19093303
decan-2-yl 2,2,3,3,3-pentafluoropropanoate
CID 91691443
octan-2-yl 2-amino-3,3-dimethylbutanoate
CID 61302112
(3S)-3-(methoxymethoxy)decan-2-one
CID 101223791
octan-2-yl N,N-diethylcarbamate
CID 175430238

Frequently Asked Questions

What is the IUPAC name of decan-2-yl (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate?
The IUPAC name of decan-2-yl (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate (CID 15468347) is decan-2-yl (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate.
What is the SMILES notation for decan-2-yl (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate?
The canonical SMILES for decan-2-yl (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate is CCCCCCCCC(C)OC(=O)[C@H](OCOC)C(F)(F)F.
What is the InChIKey of decan-2-yl (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate?
The InChIKey is VIXRYJAVFCUIDJ-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H27F3O4/c1-4-5-6-7-8-9-10-12(2)22-14(19)13(15(16,17)18)21-11-20-3/h12-13H,4-11H2,1-3H3/t12?,13-/m0/s1.
What are the key properties of decan-2-yl (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate?
decan-2-yl (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate has a molecular weight of 328.37 g/mol, XLogP of 4.22, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decan-2-yl (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate is sourced from PubChem (CID 15468347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).