[(E)-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-3-(trifluoromethyl)dec-4-enyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C31H33F9O6 — CID 10818223

IUPAC[(E)-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-3-(trifluoromethyl)dec-4-enyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCCCC/C=C/C(C(COC(=O)C(OC)(c1ccccc1)C(F)(F)F)OC(=O)C(OC)(c1ccccc1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C31H33F9O6/c1-4-5-6-7-14-19-23(29(32,33)34)24(46-26(42)28(44-3,31(38,39)40)22-17-12-9-13-18-22)20-45-25(41)27(43-2,30(35,36)37)21-15-10-8-11-16-21/h8-19,23-24H,4-7,20H2,1-3H3/b19-14+
InChIKeyYRDDNFRSTXJWIN-XMHGGMMESA-N
MW672.58 g/mol
LogP7.96
Rot. Bonds15

About [(E)-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-3-(trifluoromethyl)dec-4-enyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(E)-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-3-(trifluoromethyl)dec-4-enyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10818223) has the molecular formula C31H33F9O6 and a molecular weight of 672.58 g/mol. Its IUPAC name is [(E)-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-3-(trifluoromethyl)dec-4-enyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(E)-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-3-(trifluoromethyl)dec-4-enyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID10818223
Molecular FormulaC31H33F9O6
Molecular Weight672.58 g/mol
Exact Mass672.21
IUPAC Name[(E)-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-3-(trifluoromethyl)dec-4-enyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCCCC/C=C/C(C(COC(=O)C(OC)(c1ccccc1)C(F)(F)F)OC(=O)C(OC)(c1ccccc1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C31H33F9O6/c1-4-5-6-7-14-19-23(29(32,33)34)24(46-26(42)28(44-3,31(38,39)40)22-17-12-9-13-18-22)20-45-25(41)27(43-2,30(35,36)37)21-15-10-8-11-16-21/h8-19,23-24H,4-7,20H2,1-3H3/b19-14+
InChIKeyYRDDNFRSTXJWIN-XMHGGMMESA-N
XLogP7.96
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.58
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-3-(trifluoromethyl)dec-4-enyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(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) is [(E)-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-3-(trifluoromethyl)dec-4-enyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(E)-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-3-(trifluoromethyl)dec-4-enyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(E)-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-3-(trifluoromethyl)dec-4-enyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CCCCC/C=C/C(C(COC(=O)C(OC)(c1ccccc1)C(F)(F)F)OC(=O)C(OC)(c1ccccc1)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [(E)-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-3-(trifluoromethyl)dec-4-enyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is YRDDNFRSTXJWIN-XMHGGMMESA-N. The full InChI is InChI=1S/C31H33F9O6/c1-4-5-6-7-14-19-23(29(32,33)34)24(46-26(42)28(44-3,31(38,39)40)22-17-12-9-13-18-22)20-45-25(41)27(43-2,30(35,36)37)21-15-10-8-11-16-21/h8-19,23-24H,4-7,20H2,1-3H3/b19-14+.
What are the key properties of [(E)-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-3-(trifluoromethyl)dec-4-enyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(E)-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-3-(trifluoromethyl)dec-4-enyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 672.58 g/mol, XLogP of 7.96, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-3-(trifluoromethyl)dec-4-enyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10818223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).