bis(2,2,2-trifluoroethyl) 2-[(2E,4E)-hexa-2,4-dienyl]-2-methylpropanedioate

C14H16F6O4 — CID 101259259

IUPACbis(2,2,2-trifluoroethyl) 2-[(2E,4E)-hexa-2,4-dienyl]-2-methylpropanedioate
SMILESC/C=C/C=C/CC(C)(C(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F
InChIInChI=1S/C14H16F6O4/c1-3-4-5-6-7-12(2,10(21)23-8-13(15,16)17)11(22)24-9-14(18,19)20/h3-6H,7-9H2,1-2H3/b4-3+,6-5+
InChIKeyIXSJRSDKWGNZOA-VNKDHWASSA-N
MW362.27 g/mol
LogP3.73
Rot. Bonds7

About bis(2,2,2-trifluoroethyl) 2-[(2E,4E)-hexa-2,4-dienyl]-2-methylpropanedioate

bis(2,2,2-trifluoroethyl) 2-[(2E,4E)-hexa-2,4-dienyl]-2-methylpropanedioate (PubChem CID 101259259) has the molecular formula C14H16F6O4 and a molecular weight of 362.27 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethyl) 2-[(2E,4E)-hexa-2,4-dienyl]-2-methylpropanedioate.

Molecular Properties

Compound Namebis(2,2,2-trifluoroethyl) 2-[(2E,4E)-hexa-2,4-dienyl]-2-methylpropanedioate
PubChem CID101259259
Molecular FormulaC14H16F6O4
Molecular Weight362.27 g/mol
Exact Mass362.10
IUPAC Namebis(2,2,2-trifluoroethyl) 2-[(2E,4E)-hexa-2,4-dienyl]-2-methylpropanedioate
SMILESC/C=C/C=C/CC(C)(C(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F
InChIInChI=1S/C14H16F6O4/c1-3-4-5-6-7-12(2,10(21)23-8-13(15,16)17)11(22)24-9-14(18,19)20/h3-6H,7-9H2,1-2H3/b4-3+,6-5+
InChIKeyIXSJRSDKWGNZOA-VNKDHWASSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoroethyl (2E,4E)-hexa-2,4-dienoate
CID 101257475
dimethyl 2-[(2Z,4E)-hexa-2,4-dienyl]-2-methoxypropanedioate
CID 10886641
2,2,2-trifluoroethyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate
CID 139170506
2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate
CID 23594538
diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-methylpropanedioate
CID 101152407
dimethyl 2-methyl-2-[(2E,4E)-nona-2,4-dienyl]propanedioate
CID 10778320
dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate
CID 101197506
[(2S)-2,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]azanium chloride
CID 110192843
2,2,2-trifluoroethyl 2-ethyl-2-methylpentanoate
CID 139362815
bis(2,2,2-trifluoroethyl) (Z)-but-2-enedioate
CID 5462778
[(Z)-4-(2,2,2-trifluoroethoxycarbonyloxy)but-2-enyl] 2,2,2-trifluoroethyl carbonate
CID 102282327
2,2,2-trifluoroethyl 2,2,3,3-tetrafluoropropanoate
CID 134247680

Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroethyl) 2-[(2E,4E)-hexa-2,4-dienyl]-2-methylpropanedioate?
The IUPAC name of bis(2,2,2-trifluoroethyl) 2-[(2E,4E)-hexa-2,4-dienyl]-2-methylpropanedioate (CID 101259259) is bis(2,2,2-trifluoroethyl) 2-[(2E,4E)-hexa-2,4-dienyl]-2-methylpropanedioate.
What is the SMILES notation for bis(2,2,2-trifluoroethyl) 2-[(2E,4E)-hexa-2,4-dienyl]-2-methylpropanedioate?
The canonical SMILES for bis(2,2,2-trifluoroethyl) 2-[(2E,4E)-hexa-2,4-dienyl]-2-methylpropanedioate is C/C=C/C=C/CC(C)(C(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F.
What is the InChIKey of bis(2,2,2-trifluoroethyl) 2-[(2E,4E)-hexa-2,4-dienyl]-2-methylpropanedioate?
The InChIKey is IXSJRSDKWGNZOA-VNKDHWASSA-N. The full InChI is InChI=1S/C14H16F6O4/c1-3-4-5-6-7-12(2,10(21)23-8-13(15,16)17)11(22)24-9-14(18,19)20/h3-6H,7-9H2,1-2H3/b4-3+,6-5+.
What are the key properties of bis(2,2,2-trifluoroethyl) 2-[(2E,4E)-hexa-2,4-dienyl]-2-methylpropanedioate?
bis(2,2,2-trifluoroethyl) 2-[(2E,4E)-hexa-2,4-dienyl]-2-methylpropanedioate has a molecular weight of 362.27 g/mol, XLogP of 3.73, 7 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-[(2E,4E)-hexa-2,4-dienyl]-2-methylpropanedioate is sourced from PubChem (CID 101259259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).