methyl 11-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate

C23H33F3O5 — CID 14496577

IUPACmethyl 11-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate
SMILESCOC(=O)CCCCCCCCCC(C)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C23H33F3O5/c1-18(14-10-7-5-4-6-8-13-17-20(27)29-2)31-21(28)22(30-3,23(24,25)26)19-15-11-9-12-16-19/h9,11-12,15-16,18H,4-8,10,13-14,17H2,1-3H3/t18?,22-/m0/s1
InChIKeyLSUJDHKNXACBGA-YSYXNDDBSA-N
MW446.51 g/mol
LogP5.71
Rot. Bonds14

About methyl 11-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate

methyl 11-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate (PubChem CID 14496577) has the molecular formula C23H33F3O5 and a molecular weight of 446.51 g/mol. Its IUPAC name is methyl 11-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate.

Molecular Properties

Compound Namemethyl 11-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate
PubChem CID14496577
Molecular FormulaC23H33F3O5
Molecular Weight446.51 g/mol
Exact Mass446.23
IUPAC Namemethyl 11-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate
SMILESCOC(=O)CCCCCCCCCC(C)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C23H33F3O5/c1-18(14-10-7-5-4-6-8-13-17-20(27)29-2)31-21(28)22(30-3,23(24,25)26)19-15-11-9-12-16-19/h9,11-12,15-16,18H,4-8,10,13-14,17H2,1-3H3/t18?,22-/m0/s1
InChIKeyLSUJDHKNXACBGA-YSYXNDDBSA-N
XLogP5.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(E,2S)-7-[5-(3-methoxy-3-oxopropyl)furan-2-yl]hept-6-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 101461211
butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
[(2S)-6-methylhept-5-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 90296769
[(2R)-1,1,1-trifluorooctan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102428011
[(3R,4S)-3-methyldec-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 162538357
[(2R)-1,1-difluoro-4-phenylbutan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102428021
(5S,8R)-5,8-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]dodec-6-ynoic acid
CID 24800546
[(4R)-pentadec-1-en-14-yn-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 162539873
methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhexanoate
CID 164888857
methyl (3R)-12-[(2S)-1-methyl-5-[(1S)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl]pyrrolidin-2-yl]-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate
CID 102595508
[(2S)-2-bromo-2-deuterio-1-phenylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 71507179
[(3S,5S)-5-hydroxyhexan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15449917

Frequently Asked Questions

What is the IUPAC name of methyl 11-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate?
The IUPAC name of methyl 11-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate (CID 14496577) is methyl 11-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate.
What is the SMILES notation for methyl 11-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate?
The canonical SMILES for methyl 11-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate is COC(=O)CCCCCCCCCC(C)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 11-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate?
The InChIKey is LSUJDHKNXACBGA-YSYXNDDBSA-N. The full InChI is InChI=1S/C23H33F3O5/c1-18(14-10-7-5-4-6-8-13-17-20(27)29-2)31-21(28)22(30-3,23(24,25)26)19-15-11-9-12-16-19/h9,11-12,15-16,18H,4-8,10,13-14,17H2,1-3H3/t18?,22-/m0/s1.
What are the key properties of methyl 11-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate?
methyl 11-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate has a molecular weight of 446.51 g/mol, XLogP of 5.71, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate is sourced from PubChem (CID 14496577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).