diethyl 2-[(E,5S)-4-methyl-5-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhex-3-enyl]propanedioate

C24H31F3O7 — CID 10791171

IUPACdiethyl 2-[(E,5S)-4-methyl-5-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhex-3-enyl]propanedioate
SMILESCCOC(=O)C(CC/C=C(\C)[C@H](C)OC(=O)C(OC)(c1ccccc1)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C24H31F3O7/c1-6-32-20(28)19(21(29)33-7-2)15-11-12-16(3)17(4)34-22(30)23(31-5,24(25,26)27)18-13-9-8-10-14-18/h8-10,12-14,17,19H,6-7,11,15H2,1-5H3/b16-12+/t17-,23?/m0/s1
InChIKeyPDOCYROBLRXFSX-DIYGSOQSSA-N
MW488.50 g/mol
LogP4.49
Rot. Bonds12

About diethyl 2-[(E,5S)-4-methyl-5-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhex-3-enyl]propanedioate

diethyl 2-[(E,5S)-4-methyl-5-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhex-3-enyl]propanedioate (PubChem CID 10791171) has the molecular formula C24H31F3O7 and a molecular weight of 488.50 g/mol. Its IUPAC name is diethyl 2-[(E,5S)-4-methyl-5-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhex-3-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E,5S)-4-methyl-5-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhex-3-enyl]propanedioate
PubChem CID10791171
Molecular FormulaC24H31F3O7
Molecular Weight488.50 g/mol
Exact Mass488.20
IUPAC Namediethyl 2-[(E,5S)-4-methyl-5-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhex-3-enyl]propanedioate
SMILESCCOC(=O)C(CC/C=C(\C)[C@H](C)OC(=O)C(OC)(c1ccccc1)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C24H31F3O7/c1-6-32-20(28)19(21(29)33-7-2)15-11-12-16(3)17(4)34-22(30)23(31-5,24(25,26)27)18-13-9-8-10-14-18/h8-10,12-14,17,19H,6-7,11,15H2,1-5H3/b16-12+/t17-,23?/m0/s1
InChIKeyPDOCYROBLRXFSX-DIYGSOQSSA-N
XLogP4.49
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S)-6-methylhept-5-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 90296769
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
ethyl (E)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-4-enoate
CID 118201375
(2-methyl-6-methylideneocta-1,7-dien-3-yl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10666712
[(3R,4S)-3-methyldec-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 162538357
[(E,5S)-7-phenyl-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 46915248
[(2R)-1,1,1-trifluorooctan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102428011
(5S,8R)-5,8-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]dodec-6-ynoic acid
CID 24800546
[(3S)-5-acetyloxy-3-(4-methylphenyl)pentyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 51050771
[3-ethoxy-1-(4-methoxyphenyl)-3-oxo-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10794581
[(E,2S,6R)-7-hydroxy-3,7-dimethyl-2,6-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]oct-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 100992349

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E,5S)-4-methyl-5-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhex-3-enyl]propanedioate?
The IUPAC name of diethyl 2-[(E,5S)-4-methyl-5-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhex-3-enyl]propanedioate (CID 10791171) is diethyl 2-[(E,5S)-4-methyl-5-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhex-3-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(E,5S)-4-methyl-5-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhex-3-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(E,5S)-4-methyl-5-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhex-3-enyl]propanedioate is CCOC(=O)C(CC/C=C(\C)[C@H](C)OC(=O)C(OC)(c1ccccc1)C(F)(F)F)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E,5S)-4-methyl-5-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhex-3-enyl]propanedioate?
The InChIKey is PDOCYROBLRXFSX-DIYGSOQSSA-N. The full InChI is InChI=1S/C24H31F3O7/c1-6-32-20(28)19(21(29)33-7-2)15-11-12-16(3)17(4)34-22(30)23(31-5,24(25,26)27)18-13-9-8-10-14-18/h8-10,12-14,17,19H,6-7,11,15H2,1-5H3/b16-12+/t17-,23?/m0/s1.
What are the key properties of diethyl 2-[(E,5S)-4-methyl-5-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhex-3-enyl]propanedioate?
diethyl 2-[(E,5S)-4-methyl-5-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhex-3-enyl]propanedioate has a molecular weight of 488.50 g/mol, XLogP of 4.49, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E,5S)-4-methyl-5-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhex-3-enyl]propanedioate is sourced from PubChem (CID 10791171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).