bis(2,2,2-trifluoroethyl) 2-[(4E)-hepta-4,6-dienyl]-2-[(3E)-hexa-3,5-dienyl]propanedioate

C20H24F6O4 — CID 101209336

IUPACbis(2,2,2-trifluoroethyl) 2-[(4E)-hepta-4,6-dienyl]-2-[(3E)-hexa-3,5-dienyl]propanedioate
SMILESC=C/C=C/CCCC(CC/C=C/C=C)(C(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F
InChIInChI=1S/C20H24F6O4/c1-3-5-7-9-11-13-18(12-10-8-6-4-2,16(27)29-14-19(21,22)23)17(28)30-15-20(24,25)26/h3-8H,1-2,9-15H2/b7-5+,8-6+
InChIKeyMTGSYUPGVVSTGA-KQQUZDAGSA-N
MW442.40 g/mol
LogP5.62
Rot. Bonds13

About bis(2,2,2-trifluoroethyl) 2-[(4E)-hepta-4,6-dienyl]-2-[(3E)-hexa-3,5-dienyl]propanedioate

bis(2,2,2-trifluoroethyl) 2-[(4E)-hepta-4,6-dienyl]-2-[(3E)-hexa-3,5-dienyl]propanedioate (PubChem CID 101209336) has the molecular formula C20H24F6O4 and a molecular weight of 442.40 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethyl) 2-[(4E)-hepta-4,6-dienyl]-2-[(3E)-hexa-3,5-dienyl]propanedioate.

Molecular Properties

Compound Namebis(2,2,2-trifluoroethyl) 2-[(4E)-hepta-4,6-dienyl]-2-[(3E)-hexa-3,5-dienyl]propanedioate
PubChem CID101209336
Molecular FormulaC20H24F6O4
Molecular Weight442.40 g/mol
Exact Mass442.16
IUPAC Namebis(2,2,2-trifluoroethyl) 2-[(4E)-hepta-4,6-dienyl]-2-[(3E)-hexa-3,5-dienyl]propanedioate
SMILESC=C/C=C/CCCC(CC/C=C/C=C)(C(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F
InChIInChI=1S/C20H24F6O4/c1-3-5-7-9-11-13-18(12-10-8-6-4-2,16(27)29-14-19(21,22)23)17(28)30-15-20(24,25)26/h3-8H,1-2,9-15H2/b7-5+,8-6+
InChIKeyMTGSYUPGVVSTGA-KQQUZDAGSA-N
XLogP5.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.40
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroethyl) 2-[(4E)-hepta-4,6-dienyl]-2-[(3E)-hexa-3,5-dienyl]propanedioate?
The IUPAC name of bis(2,2,2-trifluoroethyl) 2-[(4E)-hepta-4,6-dienyl]-2-[(3E)-hexa-3,5-dienyl]propanedioate (CID 101209336) is bis(2,2,2-trifluoroethyl) 2-[(4E)-hepta-4,6-dienyl]-2-[(3E)-hexa-3,5-dienyl]propanedioate.
What is the SMILES notation for bis(2,2,2-trifluoroethyl) 2-[(4E)-hepta-4,6-dienyl]-2-[(3E)-hexa-3,5-dienyl]propanedioate?
The canonical SMILES for bis(2,2,2-trifluoroethyl) 2-[(4E)-hepta-4,6-dienyl]-2-[(3E)-hexa-3,5-dienyl]propanedioate is C=C/C=C/CCCC(CC/C=C/C=C)(C(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F.
What is the InChIKey of bis(2,2,2-trifluoroethyl) 2-[(4E)-hepta-4,6-dienyl]-2-[(3E)-hexa-3,5-dienyl]propanedioate?
The InChIKey is MTGSYUPGVVSTGA-KQQUZDAGSA-N. The full InChI is InChI=1S/C20H24F6O4/c1-3-5-7-9-11-13-18(12-10-8-6-4-2,16(27)29-14-19(21,22)23)17(28)30-15-20(24,25)26/h3-8H,1-2,9-15H2/b7-5+,8-6+.
What are the key properties of bis(2,2,2-trifluoroethyl) 2-[(4E)-hepta-4,6-dienyl]-2-[(3E)-hexa-3,5-dienyl]propanedioate?
bis(2,2,2-trifluoroethyl) 2-[(4E)-hepta-4,6-dienyl]-2-[(3E)-hexa-3,5-dienyl]propanedioate has a molecular weight of 442.40 g/mol, XLogP of 5.62, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroethyl) 2-[(4E)-hepta-4,6-dienyl]-2-[(3E)-hexa-3,5-dienyl]propanedioate is sourced from PubChem (CID 101209336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).