[(2Z,8E,10E,14S)-14-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptadeca-2,8,10-trien-4,6-diynyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C37H36F6O6 — CID 44613663

IUPAC[(2Z,8E,10E,14S)-14-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptadeca-2,8,10-trien-4,6-diynyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCC[C@@H](CC/C=C/C=C/C#CC#C/C=C\COC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C37H36F6O6/c1-4-22-31(49-33(45)35(47-3,37(41,42)43)30-25-18-15-19-26-30)27-20-12-10-8-6-5-7-9-11-13-21-28-48-32(44)34(46-2,36(38,39)40)29-23-16-14-17-24-29/h6,8,10,12-19,21,23-26,31H,4,20,22,27-28H2,1-3H3/b8-6+,12-10+,21-13-/t31-,34-,35-/m0/s1
InChIKeyXQCNBXAGZPPWJE-MRRSFLOCSA-N
MW690.68 g/mol
LogP7.91
Rot. Bonds15

About [(2Z,8E,10E,14S)-14-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptadeca-2,8,10-trien-4,6-diynyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2Z,8E,10E,14S)-14-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptadeca-2,8,10-trien-4,6-diynyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 44613663) has the molecular formula C37H36F6O6 and a molecular weight of 690.68 g/mol. Its IUPAC name is [(2Z,8E,10E,14S)-14-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptadeca-2,8,10-trien-4,6-diynyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2Z,8E,10E,14S)-14-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptadeca-2,8,10-trien-4,6-diynyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID44613663
Molecular FormulaC37H36F6O6
Molecular Weight690.68 g/mol
Exact Mass690.24
IUPAC Name[(2Z,8E,10E,14S)-14-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptadeca-2,8,10-trien-4,6-diynyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCC[C@@H](CC/C=C/C=C/C#CC#C/C=C\COC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C37H36F6O6/c1-4-22-31(49-33(45)35(47-3,37(41,42)43)30-25-18-15-19-26-30)27-20-12-10-8-6-5-7-9-11-13-21-28-48-32(44)34(46-2,36(38,39)40)29-23-16-14-17-24-29/h6,8,10,12-19,21,23-26,31H,4,20,22,27-28H2,1-3H3/b8-6+,12-10+,21-13-/t31-,34-,35-/m0/s1
InChIKeyXQCNBXAGZPPWJE-MRRSFLOCSA-N
XLogP7.91
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.68
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2Z,8E,10E,14S)-14-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptadeca-2,8,10-trien-4,6-diynyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Related Compounds

[(2Z,8E,10E,14S)-14-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptadeca-2,8,10-trien-4,6-diynyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 44613664
[(3S,4E,6E,12E)-3,14-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]tetradeca-4,6,12-trien-8,10-diynyl] 3-methylbutanoate
CID 11585785
butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
[(3S,5S)-5-hydroxyhexan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15449917
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
[(3S)-6-hydroxy-6-methylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15049032
diethyl 2-[(E,5S)-4-methyl-5-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhex-3-enyl]propanedioate
CID 10791171
[(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
[(E)-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-3-(trifluoromethyl)dec-4-enyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10818223
methyl (3S,12E)-6-oxo-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydocosa-12,21-dien-10-ynoate
CID 23242129
[(2R)-1,1,1-trifluorooctan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102428011
[(2S)-6-methylhept-5-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 90296769

Frequently Asked Questions

What is the IUPAC name of [(2Z,8E,10E,14S)-14-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptadeca-2,8,10-trien-4,6-diynyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2Z,8E,10E,14S)-14-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptadeca-2,8,10-trien-4,6-diynyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 44613663) is [(2Z,8E,10E,14S)-14-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptadeca-2,8,10-trien-4,6-diynyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2Z,8E,10E,14S)-14-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptadeca-2,8,10-trien-4,6-diynyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2Z,8E,10E,14S)-14-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptadeca-2,8,10-trien-4,6-diynyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CCC[C@@H](CC/C=C/C=C/C#CC#C/C=C\COC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2Z,8E,10E,14S)-14-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptadeca-2,8,10-trien-4,6-diynyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is XQCNBXAGZPPWJE-MRRSFLOCSA-N. The full InChI is InChI=1S/C37H36F6O6/c1-4-22-31(49-33(45)35(47-3,37(41,42)43)30-25-18-15-19-26-30)27-20-12-10-8-6-5-7-9-11-13-21-28-48-32(44)34(46-2,36(38,39)40)29-23-16-14-17-24-29/h6,8,10,12-19,21,23-26,31H,4,20,22,27-28H2,1-3H3/b8-6+,12-10+,21-13-/t31-,34-,35-/m0/s1.
What are the key properties of [(2Z,8E,10E,14S)-14-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptadeca-2,8,10-trien-4,6-diynyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2Z,8E,10E,14S)-14-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptadeca-2,8,10-trien-4,6-diynyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 690.68 g/mol, XLogP of 7.91, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,8E,10E,14S)-14-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptadeca-2,8,10-trien-4,6-diynyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 44613663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).