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

C21H26F6O4 — CID 101209331

IUPACbis(2,2,2-trifluoroethyl) 2,2-bis[(4E)-hepta-4,6-dienyl]propanedioate
SMILESC=C/C=C/CCCC(CCC/C=C/C=C)(C(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F
InChIInChI=1S/C21H26F6O4/c1-3-5-7-9-11-13-19(14-12-10-8-6-4-2,17(28)30-15-20(22,23)24)18(29)31-16-21(25,26)27/h3-8H,1-2,9-16H2/b7-5+,8-6+
InChIKeyGPWYNJCVXNHFSY-KQQUZDAGSA-N
MW456.42 g/mol
LogP6.01
Rot. Bonds14

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

bis(2,2,2-trifluoroethyl) 2,2-bis[(4E)-hepta-4,6-dienyl]propanedioate (PubChem CID 101209331) has the molecular formula C21H26F6O4 and a molecular weight of 456.42 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethyl) 2,2-bis[(4E)-hepta-4,6-dienyl]propanedioate.

Molecular Properties

Compound Namebis(2,2,2-trifluoroethyl) 2,2-bis[(4E)-hepta-4,6-dienyl]propanedioate
PubChem CID101209331
Molecular FormulaC21H26F6O4
Molecular Weight456.42 g/mol
Exact Mass456.17
IUPAC Namebis(2,2,2-trifluoroethyl) 2,2-bis[(4E)-hepta-4,6-dienyl]propanedioate
SMILESC=C/C=C/CCCC(CCC/C=C/C=C)(C(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F
InChIInChI=1S/C21H26F6O4/c1-3-5-7-9-11-13-19(14-12-10-8-6-4-2,17(28)30-15-20(22,23)24)18(29)31-16-21(25,26)27/h3-8H,1-2,9-16H2/b7-5+,8-6+
InChIKeyGPWYNJCVXNHFSY-KQQUZDAGSA-N
XLogP6.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.42
LogP ≤ 56.01
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) 2,2-bis[(4E)-hepta-4,6-dienyl]propanedioate?
The IUPAC name of bis(2,2,2-trifluoroethyl) 2,2-bis[(4E)-hepta-4,6-dienyl]propanedioate (CID 101209331) is bis(2,2,2-trifluoroethyl) 2,2-bis[(4E)-hepta-4,6-dienyl]propanedioate.
What is the SMILES notation for bis(2,2,2-trifluoroethyl) 2,2-bis[(4E)-hepta-4,6-dienyl]propanedioate?
The canonical SMILES for bis(2,2,2-trifluoroethyl) 2,2-bis[(4E)-hepta-4,6-dienyl]propanedioate is C=C/C=C/CCCC(CCC/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) 2,2-bis[(4E)-hepta-4,6-dienyl]propanedioate?
The InChIKey is GPWYNJCVXNHFSY-KQQUZDAGSA-N. The full InChI is InChI=1S/C21H26F6O4/c1-3-5-7-9-11-13-19(14-12-10-8-6-4-2,17(28)30-15-20(22,23)24)18(29)31-16-21(25,26)27/h3-8H,1-2,9-16H2/b7-5+,8-6+.
What are the key properties of bis(2,2,2-trifluoroethyl) 2,2-bis[(4E)-hepta-4,6-dienyl]propanedioate?
bis(2,2,2-trifluoroethyl) 2,2-bis[(4E)-hepta-4,6-dienyl]propanedioate has a molecular weight of 456.42 g/mol, XLogP of 6.01, 14 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) 2,2-bis[(4E)-hepta-4,6-dienyl]propanedioate is sourced from PubChem (CID 101209331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).